[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate

C11H17N4O7P — CID 100983733

IUPAC[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1C[C@@H](n2cnc3c2NC=N[C@H]3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17N4O7P/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9+,11+/m1/s1
InChIKeyVPNNREROVOXZRN-GHAZOKMVSA-N
MW348.25 g/mol
LogP-1.28
Rot. Bonds4

About [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate

[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate (PubChem CID 100983733) has the molecular formula C11H17N4O7P and a molecular weight of 348.25 g/mol. Its IUPAC name is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate.

Molecular Properties

Compound Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate
PubChem CID100983733
Molecular FormulaC11H17N4O7P
Molecular Weight348.25 g/mol
Exact Mass348.08
IUPAC Name[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate
SMILESO=P(O)(O)OC[C@H]1C[C@@H](n2cnc3c2NC=N[C@H]3O)[C@H](O)[C@@H]1O
InChIInChI=1S/C11H17N4O7P/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9+,11+/m1/s1
InChIKeyVPNNREROVOXZRN-GHAZOKMVSA-N
XLogP-1.28
TPSA169.66 Ų
H-Bond Donors6
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.25
LogP ≤ 5-1.28
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

[(2R,3S)-4-(6-aminopurin-9-yl)-2,3-dihydroxycyclopentyl]methyl dihydrogen phosphate
CID 15954478
[(2R,4R,5R)-2,3,4,5-tetrahydroxycyclohexyl]methyl dihydrogen phosphate
CID 130291243
9-[(2S,4S,5S)-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-3,6-dihydropurin-6-ol
CID 57179853
(1R,2S,3R,5R)-3-(8-hydroxy-7,8-dihydro-4H-imidazo[4,5-d][1,3]diazepin-3-yl)-5-(hydroxymethyl)cyclopentane-1,2-diol
CID 503420
disodium;[(1R,2R,3S,4R)-2,3-dihydroxy-4-(6-oxo-1H-purin-9-yl)cyclopentyl]methyl phosphate;hydrate
CID 138394062
[[(2R,3S,4R,5R)-5-[(6R)-6-amino-3,6-dihydropurin-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 122705806
[(2R,3R,5R)-5-(2-amino-6-chloro-3,6-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 163199935
[(2S,5R)-5-(6-amino-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydroxy hydrogen phosphate
CID 174083697
[(1R,2R,3S,4S)-2,3-dihydroxy-4-(hydroxymethyl)-4-phosphonooxycyclopentyl]methyl dihydrogen phosphate
CID 102317623
[(2R,3R,5S)-2-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-5-(hydroxymethyl)oxolan-3-yl] [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-hydroxy-3,6-dihydropurin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 137148962
S-[2-[3-[[4-[[[4-(6-amino-2,3-dihydropurin-9-yl)-2,3-dihydroxycyclopentyl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] ethanethioate;bis(phosphanyl)phosphane
CID 157420891
[(2R,3S,4R,5R)-5-(2,4-dioxo-1,3,5-triazin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
CID 90161209

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate?
The IUPAC name of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate (CID 100983733) is [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate.
What is the SMILES notation for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate?
The canonical SMILES for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate is O=P(O)(O)OC[C@H]1C[C@@H](n2cnc3c2NC=N[C@H]3O)[C@H](O)[C@@H]1O.
What is the InChIKey of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate?
The InChIKey is VPNNREROVOXZRN-GHAZOKMVSA-N. The full InChI is InChI=1S/C11H17N4O7P/c16-8-5(2-22-23(19,20)21)1-6(9(8)17)15-4-14-7-10(15)12-3-13-11(7)18/h3-6,8-9,11,16-18H,1-2H2,(H,12,13)(H2,19,20,21)/t5-,6-,8-,9+,11+/m1/s1.
What are the key properties of [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate?
[(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate has a molecular weight of 348.25 g/mol, XLogP of -1.28, 4 rotatable bonds, 6 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R,2R,3S,4R)-2,3-dihydroxy-4-[(6S)-6-hydroxy-3,6-dihydropurin-9-yl]cyclopentyl]methyl dihydrogen phosphate is sourced from PubChem (CID 100983733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).