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Record Information
Version5.0
StatusExpected but not Quantified
Creation Date2017-03-23 05:17:05 UTC
Update Date2021-09-14 15:47:38 UTC
HMDB IDHMDB0062646
Secondary Accession Numbers
  • HMDB62646
Metabolite Identification
Common Name3'-phosphonato-5'-adenylyl Sulfate(4-)
Description3'-phosphonato-5'-adenylyl Sulfate(4-) is also known as 3'-Phosphonatoadenosine 5'-phosphosulfate or PAPS. 3'-phosphonato-5'-adenylyl Sulfate(4-) is considered to be slightly soluble (in water) and acidic. 3'-phosphonato-5'-adenylyl Sulfate(4-) can be found throughout numerous foods such as Pigeon pea, New Zealand spinachs, White lupines, and Allspices
Structure
Data?1563866341
Synonyms
ValueSource
3'-Phosphonato-5'-adenylyl sulfuric acid(4-)Generator
3'-Phosphonato-5'-adenylyl sulphate(4-)Generator
3'-Phosphonato-5'-adenylyl sulphuric acid(4-)Generator
3'-Phosphoadenylyl sulfateHMDB
3'-Phosphonato-5'-adenylyl sulfateHMDB
3'-Phosphonato-5'-adenylyl sulfate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfateHMDB
3'-Phosphonatoadenosine 5'-phosphosulfate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfate(4-)HMDB
PAPSHMDB
PAPS tetraanionHMDB
PAPS(4-)HMDB
3'-Phosphoadenylyl sulfuric acidHMDB
3'-Phosphoadenylyl sulphateHMDB
3'-Phosphoadenylyl sulphuric acidHMDB
3'-Phosphonato-5'-adenylyl sulfuric acidHMDB
3'-Phosphonato-5'-adenylyl sulphateHMDB
3'-Phosphonato-5'-adenylyl sulphuric acidHMDB
3'-Phosphonato-5'-adenylyl sulfuric acid tetraanionHMDB
3'-Phosphonato-5'-adenylyl sulphate tetraanionHMDB
3'-Phosphonato-5'-adenylyl sulphuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acidHMDB
3'-Phosphonatoadenosine 5'-phosphosulphateHMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acidHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulphate tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid tetraanionHMDB
3'-Phosphonatoadenosine 5'-phosphosulfuric acid(4-)HMDB
3'-Phosphonatoadenosine 5'-phosphosulphate(4-)HMDB
3'-Phosphonatoadenosine 5'-phosphosulphuric acid(4-)HMDB
Phosphoadenosine phosphosulfateHMDB
Phosphosulfate, phosphoadenosineHMDB
Adenosine-3'-phosphate-5'-phosphosulfateHMDB
Adenosine 3' phosphate 5' phosphosulfateHMDB
Chemical FormulaC10H15N5O13P2S
Average Molecular Weight507.26
Monoisotopic Molecular Weight506.986230733
IUPAC Name[({[5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
Traditional Name{[5-(6-aminopurin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy(hydroxy)phosphoryl}oxysulfonic acid
CAS Registry NumberNot Available
SMILES
NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N1
InChI Identifier
InChI=1S/C10H15N5O13P2S/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)
InChI KeyGACDQMDRPRGCTN-UHFFFAOYSA-N
Chemical Taxonomy
Description Belongs to the class of organic compounds known as sugar acids and derivatives. Sugar acids and derivatives are compounds containing a saccharide unit which bears a carboxylic acid group.
KingdomOrganic compounds
Super ClassOrganic oxygen compounds
ClassOrganooxygen compounds
Sub ClassCarbohydrates and carbohydrate conjugates
Direct ParentSugar acids and derivatives
Alternative Parents
Substituents
  • Sugar acid
  • Short-chain hydroxy acid
  • Beta-hydroxy acid
  • Fatty acid
  • Monosaccharide
  • Hydroxy acid
  • Dicarboxylic acid or derivatives
  • Alpha-hydroxy acid
  • Secondary alcohol
  • 1,2-diol
  • Carboxylic acid
  • Carboxylic acid derivative
  • Organic oxide
  • Hydrocarbon derivative
  • Carbonyl group
  • Alcohol
  • Aliphatic acyclic compound
Molecular FrameworkAliphatic acyclic compounds
External Descriptors
Ontology
Physiological effectNot Available
Disposition
ProcessNot Available
RoleNot Available
Physical Properties
StateNot Available
Experimental Molecular Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water Solubility5.79 g/lALOGPS
LogP-0.04ALOGPS
Experimental Chromatographic PropertiesNot Available
Predicted Molecular Properties
PropertyValueSource
logP-0.65ALOGPS
logP-5.7ChemAxon
logS-2ALOGPS
pKa (Strongest Acidic)-2.4ChemAxon
pKa (Strongest Basic)3.94ChemAxon
Physiological Charge-4ChemAxon
Hydrogen Acceptor Count14ChemAxon
Hydrogen Donor Count6ChemAxon
Polar Surface Area275.97 ŲChemAxon
Rotatable Bond Count8ChemAxon
Refractivity94.93 m³·mol⁻¹ChemAxon
Polarizability39.38 ųChemAxon
Number of Rings3ChemAxon
BioavailabilityNoChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted Chromatographic Properties

Predicted Collision Cross Sections

PredictorAdduct TypeCCS Value (Å2)Reference
DeepCCS[M+H]+186.89630932474
DeepCCS[M-H]-184.36530932474
DeepCCS[M-2H]-218.61430932474
DeepCCS[M+Na]+194.51130932474
AllCCS[M+H]+199.632859911
AllCCS[M+H-H2O]+197.732859911
AllCCS[M+NH4]+201.332859911
AllCCS[M+Na]+201.832859911
AllCCS[M-H]-188.932859911
AllCCS[M+Na-2H]-189.032859911
AllCCS[M+HCOO]-189.232859911

Predicted Kovats Retention Indices

Underivatized

MetaboliteSMILESKovats RI ValueColumn TypeReference
3'-phosphonato-5'-adenylyl Sulfate(4-)NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N14930.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-)NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N12855.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-)NC1=C2N=CN(C3OC(COP(O)(=O)OS(O)(=O)=O)C(OP(O)(O)=O)C3O)C2=NC=N14328.7Semi standard non polar33892256

Derivatized

Derivative Name / StructureSMILESKovats RI ValueColumn TypeReference
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214161.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #2C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O4227.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #3C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4212.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #4C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4222.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TMS,isomer #5C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4232.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214107.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213941.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C217274.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4134.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4089.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #10C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C6876.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O4153.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O4066.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #11C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O6838.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C4149.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C4111.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #12C[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C7072.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214108.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C213972.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216990.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214084.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C213967.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #3C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216966.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C4104.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C3920.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C7058.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C4126.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C4057.2Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #5C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C7007.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4137.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4068.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #6C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O7051.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O4160.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O4019.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O7100.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4133.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4100.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #8C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O6802.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4133.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4054.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O6782.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213985.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214058.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C216633.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O4031.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O4144.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #10C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O6306.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4006.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4152.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C6526.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O4054.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O4146.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O6378.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O4048.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O4217.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #13C[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O6495.5Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4025.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4154.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #14C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C6389.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O4053.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O4160.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #15C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O6235.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4063.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4238.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #16C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O6282.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O4059.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O4149.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #17C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O6290.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O4063.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O4233.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #18C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O6352.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213943.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214054.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C216601.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C4000.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C4035.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C6537.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214008.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214041.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216521.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C213998.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214062.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216479.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C4022.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C4037.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C6413.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C3991.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C4034.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C6359.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214020.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214113.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C216511.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O3989.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4159.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TMS,isomer #9C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O6462.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213909.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214135.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C216237.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213936.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214217.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #10C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215898.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C3900.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C4217.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C6105.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O3950.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O4237.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #12C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O5855.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C3941.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C4321.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #13C[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C5826.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O3971.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O4226.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #14C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O5908.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O3964.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O4311.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #15C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O5914.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O3968.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O4215.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #16C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O5840.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O3979.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O4317.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #17C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O5817.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C3973.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C4307.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #18C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C5879.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213885.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214149.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #2C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C216191.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C3939.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C4145.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C6009.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C3909.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C4153.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #4C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C5940.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213919.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214222.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C216016.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C213911.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214108.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #6C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216159.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C3958.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C4104.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #7C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C5974.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C3936.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C4125.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #8C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C5931.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213951.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214207.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),4TMS,isomer #9C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215976.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C213842.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C214217.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #1C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N)N=CN=C215888.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O3907.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O4394.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #10C[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O5416.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C3921.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C4380.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #11C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C5468.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C3919.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C4363.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #12C[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C32)C1O)O[Si](C)(C)C5431.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C3899.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C4229.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #2C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C5588.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C3874.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C4244.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #3C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O)O[Si](C)(C)C)C1O[Si](C)(C)C5549.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213893.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214313.2Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #4C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215539.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213877.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214328.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #5C[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215456.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C3893.5Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C4181.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #6C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O[Si](C)(C)C5556.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213910.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214257.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #7C[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215549.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C213889.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C214283.1Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #8C[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C)C(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C)[Si](C)(C)C)N=CN=C215484.6Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O3904.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O4305.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),5TMS,isomer #9C[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C)OS(=O)(=O)O[Si](C)(C)C)C(OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C)C1O5483.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214420.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #2CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O4467.3Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #3CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4431.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #4CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4442.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),1TBDMS,isomer #5CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4428.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214539.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214467.0Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C217076.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4533.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4529.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #10CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C6917.5Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4506.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4546.8Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #11CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O6815.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C4483.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C4578.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #12CC(C)(C)[Si](C)(C)N(C1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O)[Si](C)(C)C(C)(C)C6824.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214525.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214451.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216975.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214492.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214443.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #3CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216959.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4462.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4454.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #4CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C6895.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C4528.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C4551.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #5CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C6936.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4543.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4564.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #6CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O6968.8Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O4523.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O4570.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O6856.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4517.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O4539.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #8CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O6860.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4487.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O4544.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),2TBDMS,isomer #9CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O6756.7Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214558.6Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214778.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #1CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C216620.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O4539.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O4889.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #10CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O6300.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4562.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4837.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #11CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C6560.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4560.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4889.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #12CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O6366.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O4536.1Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O4931.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #13CC(C)(C)[Si](C)(C)OS(=O)(=O)OP(=O)(O)OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O6299.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4544.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C4782.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #14CC(C)(C)[Si](C)(C)OP(=O)(OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC(N2C=NC3=C(N)N=CN=C32)C1O)O[Si](C)(C)C(C)(C)C6504.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4548.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O4844.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #15CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O6327.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4533.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O4892.7Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #16CC(C)(C)[Si](C)(C)OP(=O)(OCC1OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C(O)C1OP(=O)(O)O)OS(=O)(=O)O6250.4Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O4550.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O4820.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #17CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C1O6391.1Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O4532.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O4886.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #18CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O)OS(=O)(=O)O)OC(N2C=NC3=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C32)C1O6323.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214525.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C214773.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #2CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC1N1C=NC2=C(N)N=CN=C216586.3Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4521.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4811.3Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #3CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C6427.5Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214549.9Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214690.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #4CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216607.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214539.8Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C214718.4Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #5CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)OC1N1C=NC2=C(N)N=CN=C216559.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4523.4Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C4750.6Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #6CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O)OS(=O)(=O)O)C(OP(=O)(O)O[Si](C)(C)C(C)(C)C)C1O[Si](C)(C)C(C)(C)C6443.2Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4504.0Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C4752.9Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #7CC(C)(C)[Si](C)(C)NC1=NC=NC2=C1N=CN2C1OC(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O)C(OP(=O)(O)O)C1O[Si](C)(C)C(C)(C)C6385.9Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C214496.2Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C214802.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #8CC(C)(C)[Si](C)(C)OC1C(OP(=O)(O)O)C(COP(=O)(O)OS(=O)(=O)O)OC1N1C=NC2=C(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)N=CN=C216380.0Standard polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4538.7Semi standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O4850.5Standard non polar33892256
3'-phosphonato-5'-adenylyl Sulfate(4-),3TBDMS,isomer #9CC(C)(C)[Si](C)(C)OP(=O)(O)OC1C(COP(=O)(O[Si](C)(C)C(C)(C)C)OS(=O)(=O)O[Si](C)(C)C(C)(C)C)OC(N2C=NC3=C(N)N=CN=C32)C1O6500.9Standard polar33892256
Spectra

MS/MS Spectra

Spectrum TypeDescriptionSplash KeyDeposition DateSourceView
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Positive-QTOFsplash10-000i-2901310000-a33e993c071bb792b6f52019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Positive-QTOFsplash10-000i-0900100000-91538fd4e2b64f203e052019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Positive-QTOFsplash10-000i-3900000000-f96ffb936f26966b7a512019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Negative-QTOFsplash10-0a7i-4900150000-72bfa7da97da01f8a1a72019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Negative-QTOFsplash10-003r-6900000000-c33a5254e78e91e7e0b12019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Negative-QTOFsplash10-004i-9300000000-cac8848466e032b4a3ca2019-02-23Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Positive-QTOFsplash10-0a4i-0000090000-ba006402f6f0af41d7792021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Positive-QTOFsplash10-01ri-0402920000-7d549a97dd2276b8b7542021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Positive-QTOFsplash10-01qi-0439100000-94b8e2004e4fb012c91d2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 10V, Negative-QTOFsplash10-004i-0900000000-63709bad7395f9f33acc2021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 20V, Negative-QTOFsplash10-001i-0900000000-94a8fdc8360cf2577ca62021-09-22Wishart LabView Spectrum
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 3'-phosphonato-5'-adenylyl Sulfate(4-) 40V, Negative-QTOFsplash10-003s-8900000000-0b1152e8f0b7373e93492021-09-22Wishart LabView Spectrum

NMR Spectra

Spectrum TypeDescriptionDeposition DateSourceView
Predicted 1D NMR13C NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 100 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 1000 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 200 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 300 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 400 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 500 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 600 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 700 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 800 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR13C NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Predicted 1D NMR1H NMR Spectrum (1D, 900 MHz, D2O, predicted)2021-09-25Wishart LabView Spectrum
Biological Properties
Cellular LocationsNot Available
Biospecimen LocationsNot Available
Tissue LocationsNot Available
Pathways
Normal Concentrations
Not Available
Abnormal Concentrations
Not Available
Associated Disorders and Diseases
Disease ReferencesNone
Associated OMIM IDsNone
DrugBank IDNot Available
Phenol Explorer Compound IDNot Available
FooDB IDFDB034848
KNApSAcK IDNot Available
Chemspider IDNot Available
KEGG Compound IDNot Available
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkNot Available
METLIN IDNot Available
PubChem Compound990
PDB IDNot Available
ChEBI IDNot Available
Food Biomarker OntologyNot Available
VMH IDNot Available
MarkerDB IDNot Available
Good Scents IDNot Available
References
Synthesis ReferenceNot Available
Material Safety Data Sheet (MSDS)Not Available
General ReferencesNot Available