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Identification Taxonomy Ontology Physical properties Spectra Biological properties Concentrations Links References enzymes (7) Show 7 proteins XML

enzymes (7) Show 7 proteins

Record Information

Version

5.0

Status

Expected but not Quantified

Creation Date

2006-08-12 23:20:00 UTC

Update Date

2021-09-14 15:40:09 UTC

HMDB ID

HMDB0003536

Secondary Accession Numbers

HMDB03536

Metabolite Identification

Common Name

dIDP

Description

dIDP belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2. dIDP is a moderately basic compound (based on its pKa). dIDP exists in all living organisms, ranging from bacteria to humans. A deoxyinosine phosphate compound having a diphosphate group at the 5'-position.

Structure

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


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END


  Mrv0541 02231216102D          

 26 28  0  0  1  0            999 V2000
   -3.6889   -2.6406    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.3020   -2.0886    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -5.1090   -2.2601    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -5.5215   -1.5456    0.0000 C   0  0  1  0  0  0  0  0  0  0  0  0
   -4.9695   -0.9325    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2158   -1.2681    0.0000 C   0  0  2  0  0  0  0  0  0  0  0  0
   -3.5013   -0.8556    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.7868   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0724   -0.8556    0.0000 P   0  0  1  0  0  0  0  0  0  0  0  0
   -2.4849   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.6599   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.3579   -0.4431    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6434   -0.8556    0.0000 P   0  0  0  0  0  0  0  0  0  0  0  0
    0.0710   -1.2681    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.2309   -0.1411    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0559   -1.5701    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3420   -1.4594    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7545   -0.7449    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -7.5614   -0.9165    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.6477   -1.7369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8940   -2.0725    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.8078   -2.8930    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -7.4752   -3.3779    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -8.2289   -3.0423    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -8.3151   -2.2219    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -9.0688   -1.8863    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  2  1  1  1  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  2  6  1  0  0  0  0
  6  7  1  6  0  0  0
  7  8  1  0  0  0  0
  9  8  1  6  0  0  0
  9 10  1  1  0  0  0
  9 11  2  0  0  0  0
  9 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 13 15  1  0  0  0  0
 13 16  2  0  0  0  0
  4 17  1  6  0  0  0
 17 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 20 21  2  0  0  0  0
 17 21  1  0  0  0  0
 21 22  1  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 20 25  1  0  0  0  0
 25 26  2  0  0  0  0
M  END
> <DATABASE_ID>
HMDB0003536

> <DATABASE_NAME>
hmdb

> <SMILES>
O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

> <INCHI_IDENTIFIER>
InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

> <INCHI_KEY>
BKUSIKGSPSFQAC-RRKCRQDMSA-N

> <FORMULA>
C10H14N4O10P2

> <MOLECULAR_WEIGHT>
412.1865

> <EXACT_MASS>
412.018515712

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_AVERAGE_POLARIZABILITY>
33.01061256029938

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

> <ALOGPS_LOGP>
-1.00

> <JCHEM_LOGP>
-2.696428514121602

> <ALOGPS_LOGS>
-2.06

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-3

> <JCHEM_PKA>
3.3256418416911413

> <JCHEM_PKA_STRONGEST_ACIDIC>
1.7286544433691713

> <JCHEM_PKA_STRONGEST_BASIC>
2.66643634216534

> <JCHEM_POLAR_SURFACE_AREA>
202.03000000000003

> <JCHEM_REFRACTIVITY>
81.1335

> <JCHEM_ROTATABLE_BOND_COUNT>
6

> <JCHEM_RULE_OF_FIVE>
0

> <ALOGPS_SOLUBILITY>
3.62e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
2'-deoxyinosine

> <JCHEM_VEBER_RULE>
0

$$$$

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  O   UNK     0      -6.886  -4.929   0.000  0.00  0.00           O+0
HETATM    2  C   UNK     0      -8.030  -3.899   0.000  0.00  0.00           C+0
HETATM    3  C   UNK     0      -9.537  -4.219   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0     -10.307  -2.885   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0      -9.276  -1.741   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0      -7.869  -2.367   0.000  0.00  0.00           C+0
HETATM    7  C   UNK     0      -6.536  -1.597   0.000  0.00  0.00           C+0
HETATM    8  O   UNK     0      -5.202  -2.367   0.000  0.00  0.00           O+0
HETATM    9  P   UNK     0      -3.868  -1.597   0.000  0.00  0.00           P+0
HETATM   10  O   UNK     0      -4.638  -0.263   0.000  0.00  0.00           O+0
HETATM   11  O   UNK     0      -3.098  -2.931   0.000  0.00  0.00           O+0
HETATM   12  O   UNK     0      -2.535  -0.827   0.000  0.00  0.00           O+0
HETATM   13  P   UNK     0      -1.201  -1.597   0.000  0.00  0.00           P+0
HETATM   14  O   UNK     0       0.133  -2.367   0.000  0.00  0.00           O+0
HETATM   15  O   UNK     0      -0.431  -0.263   0.000  0.00  0.00           O+0
HETATM   16  O   UNK     0      -1.971  -2.931   0.000  0.00  0.00           O+0
HETATM   17  N   UNK     0     -11.838  -2.724   0.000  0.00  0.00           N+0
HETATM   18  C   UNK     0     -12.608  -1.390   0.000  0.00  0.00           C+0
HETATM   19  N   UNK     0     -14.115  -1.711   0.000  0.00  0.00           N+0
HETATM   20  C   UNK     0     -14.276  -3.242   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0     -12.869  -3.869   0.000  0.00  0.00           C+0
HETATM   22  N   UNK     0     -12.708  -5.400   0.000  0.00  0.00           N+0
HETATM   23  C   UNK     0     -13.954  -6.305   0.000  0.00  0.00           C+0
HETATM   24  N   UNK     0     -15.361  -5.679   0.000  0.00  0.00           N+0
HETATM   25  C   UNK     0     -15.522  -4.148   0.000  0.00  0.00           C+0
HETATM   26  O   UNK     0     -16.928  -3.521   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3    6                                                  
CONECT    3    2    4                                                       
CONECT    4    3    5   17                                                  
CONECT    5    4    6                                                       
CONECT    6    5    2    7                                                  
CONECT    7    6    8                                                       
CONECT    8    7    9                                                       
CONECT    9    8   10   11   12                                             
CONECT   10    9                                                            
CONECT   11    9                                                            
CONECT   12    9   13                                                       
CONECT   13   12   14   15   16                                             
CONECT   14   13                                                            
CONECT   15   13                                                            
CONECT   16   13                                                            
CONECT   17    4   18   21                                                  
CONECT   18   17   19                                                       
CONECT   19   18   20                                                       
CONECT   20   19   21   25                                                  
CONECT   21   20   17   22                                                  
CONECT   22   21   23                                                       
CONECT   23   22   24                                                       
CONECT   24   23   25                                                       
CONECT   25   24   20   26                                                  
CONECT   26   25                                                            
MASTER        0    0    0    0    0    0    0    0   26    0   56    0
END

COMPND    HMDB0003536
HETATM    1  O1  UNL     1      -6.937   2.156  -1.906  1.00  0.00           O  
HETATM    2  C1  UNL     1      -6.222   1.761  -0.958  1.00  0.00           C  
HETATM    3  N1  UNL     1      -6.704   1.831   0.290  1.00  0.00           N  
HETATM    4  C2  UNL     1      -5.947   1.409   1.334  1.00  0.00           C  
HETATM    5  N2  UNL     1      -4.708   0.910   1.188  1.00  0.00           N  
HETATM    6  C3  UNL     1      -4.186   0.823  -0.054  1.00  0.00           C  
HETATM    7  C4  UNL     1      -4.955   1.254  -1.130  1.00  0.00           C  
HETATM    8  N3  UNL     1      -4.191   1.051  -2.219  1.00  0.00           N  
HETATM    9  C5  UNL     1      -3.019   0.525  -1.830  1.00  0.00           C  
HETATM   10  N4  UNL     1      -2.996   0.376  -0.495  1.00  0.00           N  
HETATM   11  C6  UNL     1      -1.915  -0.155   0.302  1.00  0.00           C  
HETATM   12  C7  UNL     1      -1.577  -1.560  -0.166  1.00  0.00           C  
HETATM   13  C8  UNL     1      -0.182  -1.731   0.396  1.00  0.00           C  
HETATM   14  O2  UNL     1      -0.295  -2.511   1.547  1.00  0.00           O  
HETATM   15  C9  UNL     1       0.221  -0.316   0.707  1.00  0.00           C  
HETATM   16  C10 UNL     1       1.603  -0.005   0.123  1.00  0.00           C  
HETATM   17  O3  UNL     1       2.540  -0.846   0.720  1.00  0.00           O  
HETATM   18  P1  UNL     1       4.045  -0.480   0.058  1.00  0.00           P  
HETATM   19  O4  UNL     1       4.069   0.958  -0.448  1.00  0.00           O  
HETATM   20  O5  UNL     1       4.357  -1.532  -1.223  1.00  0.00           O  
HETATM   21  O6  UNL     1       5.279  -0.622   1.208  1.00  0.00           O  
HETATM   22  P2  UNL     1       6.593   0.318   0.684  1.00  0.00           P  
HETATM   23  O7  UNL     1       6.435   0.690  -0.767  1.00  0.00           O  
HETATM   24  O8  UNL     1       6.780   1.708   1.596  1.00  0.00           O  
HETATM   25  O9  UNL     1       8.001  -0.639   0.850  1.00  0.00           O  
HETATM   26  O10 UNL     1      -0.728   0.512   0.126  1.00  0.00           O  
HETATM   27  H1  UNL     1      -6.335   1.462   2.362  1.00  0.00           H  
HETATM   28  H2  UNL     1      -4.117   0.584   1.969  1.00  0.00           H  
HETATM   29  H3  UNL     1      -2.235   0.273  -2.528  1.00  0.00           H  
HETATM   30  H4  UNL     1      -2.174  -0.222   1.360  1.00  0.00           H  
HETATM   31  H5  UNL     1      -1.547  -1.634  -1.263  1.00  0.00           H  
HETATM   32  H6  UNL     1      -2.284  -2.304   0.251  1.00  0.00           H  
HETATM   33  H7  UNL     1       0.507  -2.183  -0.346  1.00  0.00           H  
HETATM   34  H8  UNL     1       0.424  -2.337   2.200  1.00  0.00           H  
HETATM   35  H9  UNL     1       0.231  -0.113   1.795  1.00  0.00           H  
HETATM   36  H10 UNL     1       1.578  -0.203  -0.974  1.00  0.00           H  
HETATM   37  H11 UNL     1       1.847   1.065   0.242  1.00  0.00           H  
HETATM   38  H12 UNL     1       3.690  -2.263  -1.246  1.00  0.00           H  
HETATM   39  H13 UNL     1       6.455   2.488   1.075  1.00  0.00           H  
HETATM   40  H14 UNL     1       8.601  -0.496   0.064  1.00  0.00           H  
CONECT    1    2    2
CONECT    2    3    7
CONECT    3    4    4
CONECT    4    5   27
CONECT    5    6   28
CONECT    6    7    7   10
CONECT    7    8
CONECT    8    9    9
CONECT    9   10   29
CONECT   10   11
CONECT   11   12   26   30
CONECT   12   13   31   32
CONECT   13   14   15   33
CONECT   14   34
CONECT   15   16   26   35
CONECT   16   17   36   37
CONECT   17   18
CONECT   18   19   19   20   21
CONECT   20   38
CONECT   21   22
CONECT   22   23   23   24   25
CONECT   24   39
CONECT   25   40
END

HMDB0003536
     RDKit          3D
dIDP
 40 42  0  0  0  0  0  0  0  0999 V2000
   -6.9375    2.1564   -1.9056 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.2220    1.7612   -0.9579 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.7043    1.8311    0.2899 N   0  0  0  0  0  0  0  0  0  0  0  0
   -5.9473    1.4087    1.3340 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7078    0.9102    1.1883 N   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1858    0.8232   -0.0540 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9553    1.2542   -1.1301 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1915    1.0510   -2.2192 N   0  0  0  0  0  0  0  0  0  0  0  0
   -3.0188    0.5245   -1.8303 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9957    0.3760   -0.4955 N   0  0  0  0  0  0  0  0  0  0  0  0
   -1.9151   -0.1550    0.3019 C   0  0  1  0  0  0  0  0  0  0  0  0
   -1.5765   -1.5599   -0.1660 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1823   -1.7313    0.3958 C   0  0  2  0  0  0  0  0  0  0  0  0
   -0.2945   -2.5113    1.5472 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.2205   -0.3157    0.7069 C   0  0  1  0  0  0  0  0  0  0  0  0
    1.6025   -0.0051    0.1235 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5396   -0.8463    0.7199 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.0452   -0.4802    0.0581 P   0  0  2  0  0  5  0  0  0  0  0  0
    4.0688    0.9577   -0.4481 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.3567   -1.5319   -1.2235 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.2788   -0.6219    1.2085 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.5930    0.3182    0.6844 P   0  0  0  0  0  5  0  0  0  0  0  0
    6.4348    0.6896   -0.7668 O   0  0  0  0  0  0  0  0  0  0  0  0
    6.7805    1.7081    1.5959 O   0  0  0  0  0  0  0  0  0  0  0  0
    8.0007   -0.6395    0.8500 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.7277    0.5118    0.1264 O   0  0  0  0  0  0  0  0  0  0  0  0
   -6.3350    1.4622    2.3623 H   0  0  0  0  0  0  0  0  0  0  0  0
   -4.1165    0.5839    1.9686 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2354    0.2725   -2.5278 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1740   -0.2224    1.3596 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5472   -1.6335   -1.2632 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2844   -2.3045    0.2510 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.5075   -2.1829   -0.3465 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.4238   -2.3373    2.1995 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2307   -0.1126    1.7951 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.5784   -0.2032   -0.9738 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8472    1.0650    0.2416 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6900   -2.2631   -1.2464 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.4548    2.4883    1.0748 H   0  0  0  0  0  0  0  0  0  0  0  0
    8.6014   -0.4962    0.0644 H   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  2  0
  2  3  1  0
  3  4  2  0
  4  5  1  0
  5  6  1  0
  6  7  2  0
  7  8  1  0
  8  9  2  0
  9 10  1  0
 10 11  1  0
 11 12  1  0
 12 13  1  0
 13 14  1  0
 13 15  1  0
 15 16  1  0
 16 17  1  0
 18 17  1  1
 18 19  2  0
 18 20  1  0
 18 21  1  0
 21 22  1  0
 22 23  2  0
 22 24  1  0
 22 25  1  0
 15 26  1  0
  7  2  1  0
 26 11  1  0
 10  6  1  0
  4 27  1  0
  5 28  1  0
  9 29  1  0
 11 30  1  1
 12 31  1  0
 12 32  1  0
 13 33  1  6
 14 34  1  0
 15 35  1  1
 16 36  1  0
 16 37  1  0
 20 38  1  0
 24 39  1  0
 25 40  1  0
M  END

View in JSmol View NMR Assignments View Stereo Labels

Synonyms

Value	Source
2'-Deoxyinosine 5'-diphosphate	ChEBI
2'-Deoxyinosine-5'-diphosphate	Kegg
2'-Deoxyinosine 5'-diphosphoric acid	Generator
2'-Deoxyinosine-5'-diphosphoric acid	Generator
DIDP	ChEBI

Chemical Formula

C₁₀H₁₄N₄O₁₀P₂

Average Molecular Weight

412.1865

Monoisotopic Molecular Weight

412.018515712

IUPAC Name

{[hydroxy({[(2R,3S,5R)-3-hydroxy-5-(6-oxo-6,9-dihydro-3H-purin-9-yl)oxolan-2-yl]methoxy})phosphoryl]oxy}phosphonic acid

Traditional Name

2'-deoxyinosine

CAS Registry Number

26575-15-5

SMILES

O[C@H]1C[C@@H](O[C@@H]1CO[P@@](O)(=O)OP(O)(O)=O)N1C=NC2=C1NC=NC2=O

InChI Identifier

InChI=1S/C10H14N4O10P2/c15-5-1-7(14-4-13-8-9(14)11-3-12-10(8)16)23-6(5)2-22-26(20,21)24-25(17,18)19/h3-7,15H,1-2H2,(H,20,21)(H,11,12,16)(H2,17,18,19)/t5-,6+,7+/m0/s1

InChI Key

BKUSIKGSPSFQAC-RRKCRQDMSA-N

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as purine 2'-deoxyribonucleoside diphosphates. These are purine nucleotides with diphosphate group linked to the ribose moiety lacking a hydroxyl group at position 2.

Kingdom

Organic compounds

Super Class

Nucleosides, nucleotides, and analogues

Class

Purine nucleotides

Sub Class

Purine deoxyribonucleotides

Direct Parent

Purine 2'-deoxyribonucleoside diphosphates

Alternative Parents

Substituents

Purine 2'-deoxyribonucleoside diphosphate
6-oxopurine
Hypoxanthine
Organic pyrophosphate
Imidazopyrimidine
Purine
Pyrimidone
Monoalkyl phosphate
N-substituted imidazole
Organic phosphoric acid derivative
Phosphoric acid ester
Pyrimidine
Alkyl phosphate
Azole
Heteroaromatic compound
Vinylogous amide
Tetrahydrofuran
Imidazole
Secondary alcohol
Oxacycle
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Alcohol
Organic nitrogen compound
Organopnictogen compound
Organic oxide
Organonitrogen compound
Organic oxygen compound
Organooxygen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

deoxyinosine phosphate (CHEBI:28823 )
purine 2'-deoxyribonucleoside 5'-diphosphate (CHEBI:28823 )

Ontology

Disposition

Biological location

Cellular substructure

Organelle

Nucleus

Cytoplasm

Ingestion

Physical Properties

State

Liquid

Experimental Molecular Properties

Property	Value	Reference
Melting Point	-45.6 °C	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	0.00028 mg/mL at 25 °C	Not Available
LogP	9.444	Not Available

Experimental Chromatographic Properties

Not Available

Predicted Molecular Properties

Property	Value	Source
Water Solubility	3.62 g/L	ALOGPS
logP	10^(-1) g/L	ALOGPS
logP	10^(-2.7) g/L	ChemAxon
logS	10^(-2.1) g/L	ALOGPS
pKa (Strongest Acidic)	1.73	ChemAxon
pKa (Strongest Basic)	2.67	ChemAxon
Physiological Charge	-3	ChemAxon
Hydrogen Acceptor Count	11	ChemAxon
Hydrogen Donor Count	5	ChemAxon
Polar Surface Area	202.03 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	81.13 m³·mol⁻¹	ChemAxon
Polarizability	33.01 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	No	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Predicted Chromatographic Properties

Predicted Collision Cross Sections

Predictor	Adduct Type	CCS Value (Å²)	Reference
DarkChem	[M+H]+	188.768	31661259
DarkChem	[M-H]-	181.493	31661259
DeepCCS	[M+H]+	161.298	30932474
DeepCCS	[M-H]-	158.964	30932474

Predicted Kovats Retention Indices

Derivatized

Derivative Name / Structure	SMILES	Kovats RI Value	Column Type	Reference
dIDP,1TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3285.8	Semi standard non polar	33892256
dIDP,1TMS,isomer #2	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3325.3	Semi standard non polar	33892256
dIDP,1TMS,isomer #3	C[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3295.5	Semi standard non polar	33892256
dIDP,1TMS,isomer #4	C[Si](C)(C)N1C=NC(=O)C2=C1N([C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1)C=N2	3349.3	Semi standard non polar	33892256
dIDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	3233.3	Semi standard non polar	33892256
dIDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	3573.5	Standard non polar	33892256
dIDP,2TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	5224.9	Standard polar	33892256
dIDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	3228.2	Semi standard non polar	33892256
dIDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	3581.8	Standard non polar	33892256
dIDP,2TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	5274.1	Standard polar	33892256
dIDP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3309.9	Semi standard non polar	33892256
dIDP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3566.6	Standard non polar	33892256
dIDP,2TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	5595.2	Standard polar	33892256
dIDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3249.3	Semi standard non polar	33892256
dIDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3640.1	Standard non polar	33892256
dIDP,2TMS,isomer #4	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	4933.2	Standard polar	33892256
dIDP,2TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3353.9	Semi standard non polar	33892256
dIDP,2TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3629.3	Standard non polar	33892256
dIDP,2TMS,isomer #5	C[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	5254.3	Standard polar	33892256
dIDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3252.0	Semi standard non polar	33892256
dIDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3627.6	Standard non polar	33892256
dIDP,2TMS,isomer #6	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	4983.5	Standard polar	33892256
dIDP,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	3338.1	Semi standard non polar	33892256
dIDP,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	3634.4	Standard non polar	33892256
dIDP,2TMS,isomer #7	C[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	5297.6	Standard polar	33892256
dIDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3210.7	Semi standard non polar	33892256
dIDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3603.9	Standard non polar	33892256
dIDP,3TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4692.4	Standard polar	33892256
dIDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	3303.8	Semi standard non polar	33892256
dIDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	3608.6	Standard non polar	33892256
dIDP,3TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O	4971.6	Standard polar	33892256
dIDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3209.7	Semi standard non polar	33892256
dIDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3589.9	Standard non polar	33892256
dIDP,3TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4708.7	Standard polar	33892256
dIDP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	3308.4	Semi standard non polar	33892256
dIDP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	3609.6	Standard non polar	33892256
dIDP,3TMS,isomer #4	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C	5032.0	Standard polar	33892256
dIDP,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3232.1	Semi standard non polar	33892256
dIDP,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3634.9	Standard non polar	33892256
dIDP,3TMS,isomer #5	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	4413.1	Standard polar	33892256
dIDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3339.0	Semi standard non polar	33892256
dIDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3654.5	Standard non polar	33892256
dIDP,3TMS,isomer #6	C[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	4743.5	Standard polar	33892256
dIDP,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	3347.5	Semi standard non polar	33892256
dIDP,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	3642.9	Standard non polar	33892256
dIDP,3TMS,isomer #7	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O	4757.9	Standard polar	33892256
dIDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3224.7	Semi standard non polar	33892256
dIDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3590.7	Standard non polar	33892256
dIDP,4TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4202.8	Standard polar	33892256
dIDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3335.2	Semi standard non polar	33892256
dIDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	3585.7	Standard non polar	33892256
dIDP,4TMS,isomer #2	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O)O[Si](C)(C)C	4536.1	Standard polar	33892256
dIDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3338.9	Semi standard non polar	33892256
dIDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3567.5	Standard non polar	33892256
dIDP,4TMS,isomer #3	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4534.7	Standard polar	33892256
dIDP,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3365.2	Semi standard non polar	33892256
dIDP,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	3616.6	Standard non polar	33892256
dIDP,4TMS,isomer #4	C[Si](C)(C)OP(=O)(O[Si](C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C	4280.5	Standard polar	33892256
dIDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3366.3	Semi standard non polar	33892256
dIDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	3522.0	Standard non polar	33892256
dIDP,5TMS,isomer #1	C[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C)OP(=O)(O[Si](C)(C)C)O[Si](C)(C)C	4092.8	Standard polar	33892256
dIDP,1TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3489.6	Semi standard non polar	33892256
dIDP,1TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3537.6	Semi standard non polar	33892256
dIDP,1TBDMS,isomer #3	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3526.7	Semi standard non polar	33892256
dIDP,1TBDMS,isomer #4	CC(C)(C)[Si](C)(C)N1C=NC(=O)C2=C1N([C@H]1C[C@H](O)[C@@H](CO[P@](=O)(O)OP(=O)(O)O)O1)C=N2	3614.7	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3633.3	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3962.7	Standard non polar	33892256
dIDP,2TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5275.3	Standard polar	33892256
dIDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3616.3	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3968.2	Standard non polar	33892256
dIDP,2TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5325.7	Standard polar	33892256
dIDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3758.3	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	3961.9	Standard non polar	33892256
dIDP,2TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O	5508.6	Standard polar	33892256
dIDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3641.9	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3976.0	Standard non polar	33892256
dIDP,2TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	5074.6	Standard polar	33892256
dIDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3792.9	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	3985.2	Standard non polar	33892256
dIDP,2TBDMS,isomer #5	CC(C)(C)[Si](C)(C)O[P@@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)OP(=O)(O)O	5293.4	Standard polar	33892256
dIDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3651.9	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	3953.9	Standard non polar	33892256
dIDP,2TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O	5107.0	Standard polar	33892256
dIDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	3789.7	Semi standard non polar	33892256
dIDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	3993.1	Standard non polar	33892256
dIDP,2TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	5337.3	Standard polar	33892256
dIDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3778.3	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4140.6	Standard non polar	33892256
dIDP,3TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4824.7	Standard polar	33892256
dIDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	3916.3	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	4143.5	Standard non polar	33892256
dIDP,3TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O	5049.6	Standard polar	33892256
dIDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3782.7	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4117.4	Standard non polar	33892256
dIDP,3TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4847.1	Standard polar	33892256
dIDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	3910.4	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4150.1	Standard non polar	33892256
dIDP,3TBDMS,isomer #4	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O)O[Si](C)(C)C(C)(C)C	5106.8	Standard polar	33892256
dIDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3804.5	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4127.6	Standard non polar	33892256
dIDP,3TBDMS,isomer #5	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2[NH]C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4589.9	Standard polar	33892256
dIDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	3941.7	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4172.7	Standard non polar	33892256
dIDP,3TBDMS,isomer #6	CC(C)(C)[Si](C)(C)OP(=O)(O)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4857.9	Standard polar	33892256
dIDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	3950.0	Semi standard non polar	33892256
dIDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	4150.0	Standard non polar	33892256
dIDP,3TBDMS,isomer #7	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@@](=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O	4877.6	Standard polar	33892256
dIDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	3957.9	Semi standard non polar	33892256
dIDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4190.9	Standard non polar	33892256
dIDP,4TBDMS,isomer #1	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2[NH]C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4407.1	Standard polar	33892256
dIDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4078.4	Semi standard non polar	33892256
dIDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4205.1	Standard non polar	33892256
dIDP,4TBDMS,isomer #2	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O[Si](C)(C)C(C)(C)C)OP(=O)(O)O[Si](C)(C)C(C)(C)C	4637.6	Standard polar	33892256
dIDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4078.3	Semi standard non polar	33892256
dIDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4173.2	Standard non polar	33892256
dIDP,4TBDMS,isomer #3	CC(C)(C)[Si](C)(C)O[C@H]1C[C@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)O[C@@H]1CO[P@](=O)(O)OP(=O)(O[Si](C)(C)C(C)(C)C)O[Si](C)(C)C(C)(C)C	4647.0	Standard polar	33892256
dIDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4107.2	Semi standard non polar	33892256
dIDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4211.8	Standard non polar	33892256
dIDP,4TBDMS,isomer #4	CC(C)(C)[Si](C)(C)OP(=O)(O[Si](C)(C)C(C)(C)C)O[P@](=O)(OC[C@H]1O[C@@H](N2C=NC3=C2N([Si](C)(C)C(C)(C)C)C=NC3=O)C[C@@H]1O)O[Si](C)(C)C(C)(C)C	4440.4	Standard polar	33892256

Spectra

GC-MS Spectra

Spectrum Type	Description	Splash Key	Deposition Date	Source	View
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (Non-derivatized) - 70eV, Positive	splash10-002g-6912000000-07b57ba4fa4eb196ef35	2017-09-01	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (1 TMS) - 70eV, Positive	splash10-004m-7912200000-68086875341dd8490f7f	2017-10-06	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (Non-derivatized) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (TMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (TMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (TBDMS_1_1) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (TBDMS_1_3) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS (TBDMS_1_4) - 70eV, Positive	Not Available	2021-10-12	Wishart Lab	View Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - dIDP GC-MS ("dIDP,1TMS,#1" TMS) - 70eV, Positive	Not Available	2021-10-14	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 - dIDP 10V, Positive-QTOF	splash10-000i-0901000000-c25470a2b6dd89f05ad9	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 20V, Positive-QTOF	splash10-000i-0900000000-3d9499d9e41944d634b9	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 40V, Positive-QTOF	splash10-000i-1900000000-525473dc438b57d3a43d	2015-09-14	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 10V, Negative-QTOF	splash10-03di-0604900000-ed1ddaa7f42a929a87c7	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 20V, Negative-QTOF	splash10-004r-6900000000-30a416b7228b3caa2d1b	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 40V, Negative-QTOF	splash10-004i-9100000000-2f4d7cdfeca6c7bfc50c	2015-09-15	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 10V, Negative-QTOF	splash10-03di-0002900000-5bd208fa393222da320c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 20V, Negative-QTOF	splash10-004i-9100200000-9e3b234b79a12681e548	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 40V, Negative-QTOF	splash10-004i-9000000000-83a9083772d3cf547f0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 10V, Positive-QTOF	splash10-000i-0900100000-c91e0c87a55c16b12e0c	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 20V, Positive-QTOF	splash10-000i-0900000000-b2e36fb98660834d7d24	2021-09-24	Wishart Lab	View Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - dIDP 40V, Positive-QTOF	splash10-000i-0911000000-6110de2395388465a9fd	2021-09-24	Wishart Lab	View Spectrum

NMR Spectra

Spectrum Type	Description	Deposition Date	Source	View
Predicted 1D NMR	¹H NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 100 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 200 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 300 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 400 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 500 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 600 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 700 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 800 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹H NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum
Predicted 1D NMR	¹³C NMR Spectrum (1D, 900 MHz, D₂O, predicted)	2021-09-24	Wishart Lab	View Spectrum

Biological Properties

Cellular Locations

Cytoplasm
Membrane (predicted from logP)
Mitochondria
Nucleus

Biospecimen Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Name	SMPDB/PathBank	KEGG

Normal Concentrations

Not Available

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

FDB023189

KNApSAcK ID

Not Available

Chemspider ID

388586

KEGG Compound ID

C01344

BioCyc ID

Not Available

BiGG ID

37395

Wikipedia Link

DID

METLIN ID

Not Available

PubChem Compound

439488

PDB ID

Not Available

ChEBI ID

28823

Food Biomarker Ontology

Not Available

VMH ID

DIDP

MarkerDB ID

Not Available

Good Scents ID

Not Available

References

Synthesis Reference

Not Available

Material Safety Data Sheet (MSDS)

Not Available

General References

Chantin C, Bonin B, Boulieu R, Bory C: Liquid-chromatographic study of purine metabolism abnormalities in purine nucleoside phosphorylase deficiency. Clin Chem. 1996 Feb;42(2):326-8. [PubMed:8595732 ]

Enzymes

Enzyme Details

1. Nucleoside diphosphate kinase, mitochondrial

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP (By similarity).
Gene Name:: NME4
Uniprot ID:: O00746
Molecular weight:: 20658.45

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

2. Nucleoside diphosphate kinase A

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Possesses nucleoside-diphosphate kinase, serine/threonine-specific protein kinase, geranyl and farnesyl pyrophosphate kinase, histidine protein kinase and 3'-5' exonuclease activities. Involved in cell proliferation, differentiation and development, signal transduction, G protein-coupled receptor endocytosis, and gene expression. Required for neural development including neural patterning and cell fate determination.
Gene Name:: NME1
Uniprot ID:: P15531
Molecular weight:: 17148.635

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

3. Nucleoside diphosphate kinase 7

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate.
Gene Name:: NME7
Uniprot ID:: Q9Y5B8
Molecular weight:: 42491.365

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

4. Nucleoside diphosphate kinase B

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. Negatively regulates Rho activity by interacting with AKAP13/LBC. Acts as a transcriptional activator of the MYC gene; binds DNA non-specifically (PubMed:8392752). Exhibits histidine protein kinase activity.
Gene Name:: NME2
Uniprot ID:: P22392
Molecular weight:: 30136.92

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

5. Nucleoside diphosphate kinase 3

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Probably has a role in normal hematopoiesis by inhibition of granulocyte differentiation and induction of apoptosis.
Gene Name:: NME3
Uniprot ID:: Q13232
Molecular weight:: 19014.85

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

6. Nucleoside diphosphate kinase 6

General function:: Involved in nucleoside diphosphate kinase activity
Specific function:: Major role in the synthesis of nucleoside triphosphates other than ATP. The ATP gamma phosphate is transferred to the NDP beta phosphate via a ping-pong mechanism, using a phosphorylated active-site intermediate. Inhibitor of p53-induced apoptosis.
Gene Name:: NME6
Uniprot ID:: O75414
Molecular weight:: 22002.965

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Enzyme Details

7. Nucleoside diphosphate kinase homolog 5

General function:: Not Available
Specific function:: Does not seem to have NDK kinase activity. Confers protection from cell death by Bax and alters the cellular levels of several antioxidant enzymes including Gpx5. May play a role in spermiogenesis by increasing the ability of late-stage spermatids to eliminate reactive oxygen species (By similarity).
Gene Name:: NME5
Uniprot ID:: P56597
Molecular weight:: Not Available

Reactions

Adenosine triphosphate + dIDP → ADP + 2'-Deoxyinosine triphosphate	details

Showing metabocard for dIDP (HMDB0003536)

MOL for HMDB0003536 (dIDP)

3D MOL for HMDB0003536 (dIDP)

3D SDF for HMDB0003536 (dIDP)

3D-SDF for HMDB0003536 (dIDP)

PDB for HMDB0003536 (dIDP)

3D PDB for HMDB0003536 (dIDP)

SMILES for HMDB0003536 (dIDP)

INCHI for HMDB0003536 (dIDP)

Structure for HMDB0003536 (dIDP)

3D Structure for HMDB0003536 (dIDP)

Predicted Collision Cross Sections

Predicted Kovats Retention Indices

Derivatized

GC-MS Spectra

MS/MS Spectra

NMR Spectra

Enzymes

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