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Record Information

Version

5.0

Status

Detected but not Quantified

Creation Date

2021-09-10 23:21:48 UTC

Update Date

2021-09-26 22:55:21 UTC

HMDB ID

HMDB0246335

Secondary Accession Numbers

None

Metabolite Identification

Common Name

4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one

Description

4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions. Based on a literature review very few articles have been published on 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one. This compound has been identified in human blood as reported by (PMID: 31557052 ). 4-amino-1-[(2s,4s)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one is not a naturally occurring metabolite and is only found in those individuals exposed to this compound or its derivatives. Technically 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one is part of the human exposome. The exposome can be defined as the collection of all the exposures of an individual in a lifetime and how those exposures relate to health. An individual's exposure begins before birth and includes insults from environmental and occupational sources.

Structure

MOL 3D MOL SDF 3D SDF PDB 3D PDB SMILES InChI


  Mrv1652309112101222D          

 15 16  0  0  0  0            999 V2000
    1.1270   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.3020   -2.5070    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.0470   -1.7224    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -1.2375    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3819   -1.7224    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7145   -0.4125    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4289   -0.0000    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1830   -3.1745    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.1526   -3.9282    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.3323   -4.5956    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.1528   -4.5094    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4884   -3.7557    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0034   -3.0882    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3390   -2.3346    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6377   -5.1768    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  1  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  2  8  1  0  0  0  0
  8  9  1  0  0  0  0
  9 10  2  0  0  0  0
 10 11  1  0  0  0  0
 11 12  2  0  0  0  0
 12 13  1  0  0  0  0
  8 13  1  0  0  0  0
 13 14  2  0  0  0  0
 11 15  1  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0246335

> <DATABASE_NAME>
hmdb

> <SMILES>
NC1=NC(=O)N(C=C1)C1COC(CO)S1

> <INCHI_IDENTIFIER>
InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)

> <INCHI_KEY>
RYMCFYKJDVMSIR-UHFFFAOYSA-N

> <FORMULA>
C8H11N3O3S

> <MOLECULAR_WEIGHT>
229.25

> <EXACT_MASS>
229.0521124

> <JCHEM_ACCEPTOR_COUNT>
5

> <JCHEM_ATOM_COUNT>
26

> <JCHEM_AVERAGE_POLARIZABILITY>
21.634807956273576

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
2

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-1,2-dihydropyrimidin-2-one

> <ALOGPS_LOGP>
-1.11

> <JCHEM_LOGP>
-0.9947595536666671

> <ALOGPS_LOGS>
-1.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA>
19.218876853023875

> <JCHEM_PKA_STRONGEST_ACIDIC>
14.276763729752336

> <JCHEM_PKA_STRONGEST_BASIC>
0.7176944314674752

> <JCHEM_POLAR_SURFACE_AREA>
88.15

> <JCHEM_REFRACTIVITY>
55.09189999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
2

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.41e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
apricitabine

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 11-SEP-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   11-SEP-21         0                                  
HETATM    1  C   UNK     0       2.104  -4.680   0.000  0.00  0.00           C+0
HETATM    2  C   UNK     0       0.564  -4.680   0.000  0.00  0.00           C+0
HETATM    3  S   UNK     0       0.088  -3.215   0.000  0.00  0.00           S+0
HETATM    4  C   UNK     0       1.334  -2.310   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       2.580  -3.215   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       1.334  -0.770   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       2.667  -0.000   0.000  0.00  0.00           O+0
HETATM    8  N   UNK     0      -0.342  -5.926   0.000  0.00  0.00           N+0
HETATM    9  C   UNK     0       0.285  -7.333   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      -0.620  -8.578   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      -2.152  -8.417   0.000  0.00  0.00           C+0
HETATM   12  N   UNK     0      -2.778  -7.011   0.000  0.00  0.00           N+0
HETATM   13  C   UNK     0      -1.873  -5.765   0.000  0.00  0.00           C+0
HETATM   14  O   UNK     0      -2.499  -4.358   0.000  0.00  0.00           O+0
HETATM   15  N   UNK     0      -3.057  -9.663   0.000  0.00  0.00           N+0
CONECT    1    2    5                                                       
CONECT    2    1    3    8                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5    6                                                  
CONECT    5    4    1                                                       
CONECT    6    4    7                                                       
CONECT    7    6                                                            
CONECT    8    2    9   13                                                  
CONECT    9    8   10                                                       
CONECT   10    9   11                                                       
CONECT   11   10   12   15                                                  
CONECT   12   11   13                                                       
CONECT   13   12    8   14                                                  
CONECT   14   13                                                            
CONECT   15   11                                                            
MASTER        0    0    0    0    0    0    0    0   15    0   32    0
END

COMPND    HMDB0248532
HETATM    1  N1  UNL     1      -5.037   0.211  -0.314  1.00  0.00           N  
HETATM    2  C1  UNL     1      -3.615   0.182  -0.307  1.00  0.00           C  
HETATM    3  C2  UNL     1      -2.885   0.612   0.784  1.00  0.00           C  
HETATM    4  C3  UNL     1      -1.498   0.569   0.756  1.00  0.00           C  
HETATM    5  N2  UNL     1      -0.813   0.117  -0.312  1.00  0.00           N  
HETATM    6  C4  UNL     1       0.607   0.062  -0.369  1.00  0.00           C  
HETATM    7  C5  UNL     1       1.215  -1.277  -0.181  1.00  0.00           C  
HETATM    8  O1  UNL     1       1.935  -1.375   0.942  1.00  0.00           O  
HETATM    9  C6  UNL     1       2.676  -0.273   1.215  1.00  0.00           C  
HETATM   10  C7  UNL     1       3.739   0.041   0.188  1.00  0.00           C  
HETATM   11  O2  UNL     1       4.393   1.203   0.643  1.00  0.00           O  
HETATM   12  S1  UNL     1       1.375   1.013   0.977  1.00  0.00           S  
HETATM   13  C8  UNL     1      -1.549  -0.294  -1.359  1.00  0.00           C  
HETATM   14  O3  UNL     1      -0.922  -0.726  -2.381  1.00  0.00           O  
HETATM   15  N3  UNL     1      -2.898  -0.264  -1.358  1.00  0.00           N  
HETATM   16  H1  UNL     1      -5.609   0.732  -1.010  1.00  0.00           H  
HETATM   17  H2  UNL     1      -5.552  -0.321   0.421  1.00  0.00           H  
HETATM   18  H3  UNL     1      -3.425   0.978   1.650  1.00  0.00           H  
HETATM   19  H4  UNL     1      -0.923   0.912   1.625  1.00  0.00           H  
HETATM   20  H5  UNL     1       1.029   0.498  -1.319  1.00  0.00           H  
HETATM   21  H6  UNL     1       0.390  -2.026  -0.161  1.00  0.00           H  
HETATM   22  H7  UNL     1       1.849  -1.587  -1.063  1.00  0.00           H  
HETATM   23  H8  UNL     1       3.041  -0.276   2.235  1.00  0.00           H  
HETATM   24  H9  UNL     1       4.458  -0.760   0.029  1.00  0.00           H  
HETATM   25  H10 UNL     1       3.302   0.317  -0.792  1.00  0.00           H  
HETATM   26  H11 UNL     1       4.719   1.734  -0.131  1.00  0.00           H  
CONECT    1    2   16   17
CONECT    2    3   15   15
CONECT    3    4    4   18
CONECT    4    5   19
CONECT    5    6   13
CONECT    6    7   12   20
CONECT    7    8   21   22
CONECT    8    9
CONECT    9   10   12   23
CONECT   10   11   24   25
CONECT   11   26
CONECT   13   14   14   15
END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Not Available

Chemical Formula

C₈H₁₁N₃O₃S

Average Molecular Weight

229.25

Monoisotopic Molecular Weight

229.0521124

IUPAC Name

4-amino-1-[2-(hydroxymethyl)-1,3-oxathiolan-4-yl]-1,2-dihydropyrimidin-2-one

Traditional Name

apricitabine

CAS Registry Number

Not Available

SMILES

NC1=NC(=O)N(C=C1)C1COC(CO)S1

InChI Identifier

InChI=1S/C8H11N3O3S/c9-5-1-2-11(8(13)10-5)6-4-14-7(3-12)15-6/h1-2,6-7,12H,3-4H2,(H2,9,10,13)

InChI Key

RYMCFYKJDVMSIR-UHFFFAOYSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as pyrimidones. Pyrimidones are compounds that contain a pyrimidine ring, which bears a ketone. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Diazines

Sub Class

Pyrimidines and pyrimidine derivatives

Direct Parent

Pyrimidones

Alternative Parents

Substituents

Aminopyrimidine
Pyrimidone
Hydropyrimidine
Imidolactam
Monothioacetal
Oxathiolane
Heteroaromatic compound
Azacycle
Oxacycle
Organic oxide
Organopnictogen compound
Primary amine
Primary alcohol
Amine
Organooxygen compound
Organonitrogen compound
Alcohol
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Ontology

Physiological effect

Not Available

Disposition

Biological location

Non-excretory biofluid

Biofluid or Excreta

Blood (PMID: 31557052)

Source

Exogenous

Exogenous (PMID: 31557052)

Process

Not Available

Role

Not Available

Physical Properties

State

Not Available

Experimental Molecular Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
logP	-1.1	ALOGPS
logP	-0.99	ChemAxon
logS	-1.8	ALOGPS
pKa (Strongest Acidic)	14.28	ChemAxon
pKa (Strongest Basic)	0.72	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	88.15 Å²	ChemAxon
Rotatable Bond Count	2	ChemAxon
Refractivity	55.09 m³·mol⁻¹	ChemAxon
Polarizability	21.63 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DeepCCS	[M+H]+	153.436	30932474
DeepCCS	[M-H]-	151.079	30932474
DeepCCS	[M-2H]-	185.54	30932474
DeepCCS	[M+Na]+	160.373	30932474
AllCCS	[M+H]+	149.3	32859911
AllCCS	[M+H-H2O]+	145.5	32859911
AllCCS	[M+NH4]+	152.9	32859911
AllCCS	[M+Na]+	153.9	32859911
AllCCS	[M-H]-	148.4	32859911
AllCCS	[M+Na-2H]-	148.7	32859911
AllCCS	[M+HCOO]-	149.2	32859911

Predicted Kovats Retention Indices

Underivatized

Metabolite	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1)C1COC(CO)S1	2027.3	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1)C1COC(CO)S1	2027.7	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1)C1COC(CO)S1	2479.4	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one	NC1=NC(=O)N(C=C1)C1COC(CO)S1	2479.3	Semi standard non polar	33892256

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N)=NC2=O)S1	2318.2	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N)=NC2=O)S1	2274.3	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,1TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N)=NC2=O)S1	3659.9	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C)S2)C=C1	2364.9	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C)S2)C=C1	2419.6	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #1	C[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C)S2)C=C1	3330.3	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C	2315.4	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C	2467.9	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TMS,isomer #2	C[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C	3371.5	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)S1	2345.9	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)S1	2522.6	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TMS,isomer #1	C[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C)[Si](C)(C)C)=NC2=O)S1	2967.5	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C(C)(C)C)S2)C=C1	2809.1	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C(C)(C)C)S2)C=C1	2864.8	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)NC1=NC(=O)N(C2COC(CO[Si](C)(C)C(C)(C)C)S2)C=C1	3359.3	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C(C)(C)C	2770.9	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C(C)(C)C	2911.8	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)N(C1=NC(=O)N(C2COC(CO)S2)C=C1)[Si](C)(C)C(C)(C)C	3332.0	Standard polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)S1	2960.0	Semi standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)S1	3157.3	Standard non polar	33892256
4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)OCC1OCC(N2C=CC(N([Si](C)(C)C(C)(C)C)[Si](C)(C)C(C)(C)C)=NC2=O)S1	3143.7	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	splash10-07wd-5920000000-9dba50340425e98f148a	2021-09-23	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (TMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one GC-MS (TBDMS_1_2) - 70eV, Positive	Not Available	2021-11-03	Wishart Lab	View Spectrum

MS/MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 10V, Positive-QTOF	splash10-01q9-0790000000-b32b1ad326c987c18e86	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 20V, Positive-QTOF	splash10-03di-2900000000-efd2975e80e0122a1737	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 40V, Positive-QTOF	splash10-02t9-9300000000-03675c8f2fc8c13e2bce	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 10V, Negative-QTOF	splash10-004i-0590000000-84ba0f12bc9b156fe2d0	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 20V, Negative-QTOF	splash10-001c-4900000000-e399439fe087d55ed267	2021-10-12	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one 40V, Negative-QTOF	splash10-0006-9200000000-e036dff1ed5e521ed4f0	2021-10-12	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-10-13	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Not Available

Biospecimen Locations

Blood

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Biospecimen	Status	Value	Age	Sex	Condition	Reference	Details
Blood	Detected but not Quantified	Not Quantified	Not Specified	Not Specified	Normal	31557052	details

Abnormal Concentrations

Not Available

Associated Disorders and Diseases

Disease References

None

Associated OMIM IDs

None

External Links

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FooDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

400934

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

455316

PDB ID

Not Available

ChEBI ID

Not Available

Food Biomarker Ontology

Not Available

VMH ID

Not Available

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Barupal DK, Fiehn O: Generating the Blood Exposome Database Using a Comprehensive Text Mining and Database Fusion Approach. Environ Health Perspect. 2019 Sep;127(9):97008. doi: 10.1289/EHP4713. Epub 2019 Sep 26. [PubMed:31557052 ]

Showing metabocard for 4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one (HMDB0246335)

MOL for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

3D MOL for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

3D SDF for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

3D-SDF for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

PDB for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

3D PDB for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

SMILES for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

INCHI for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

Structure for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

3D Structure for HMDB0246335 (4-Amino-1-[(2S,4S)-2-(hydroxymethyl)-1,3-oxathiolan-4-yl]pyrimidin-2-one)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Underivatized

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra