[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate

C10H13N4O10P — CID 177270425

IUPAC[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1
InChIInChI=1S/C10H13N4O10P/c15-1-2-5(24-25(20,21)22)4(16)8(23-2)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1
InChIKeyVKTPPKWHSTUZHH-UMMCILCDSA-N
MW380.21 g/mol
LogP-3.57
Rot. Bonds4

About [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate

[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate (PubChem CID 177270425) has the molecular formula C10H13N4O10P and a molecular weight of 380.21 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate
PubChem CID177270425
Molecular FormulaC10H13N4O10P
Molecular Weight380.21 g/mol
Exact Mass380.04
IUPAC Name[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate
SMILESO=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1
InChIInChI=1S/C10H13N4O10P/c15-1-2-5(24-25(20,21)22)4(16)8(23-2)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1
InChIKeyVKTPPKWHSTUZHH-UMMCILCDSA-N
XLogP-3.57
TPSA219.96 Ų
H-Bond Donors7
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500380.21
LogP ≤ 5-3.57
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

9-[(2S,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-3,7-dihydropurine-2,6,8-trione
CID 133145240
[(2R,3R,4R)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 126968626
[(2S,5S)-5-(2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 57130865
[(2R,3S,4R,5R)-5-(5-butyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 10619741
[(2R,3S,4R,5S)-4,5-dihydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 22884854
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate
CID 135398727
CID 137179828
CID 137179828
Guanosine-3'-monophosphate disodium
CID 170847403
sodium [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] hydrogen phosphate
CID 138455088
[(2R,3R,4R,5R)-2-(hydroxymethyl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-4-prop-1-ynoxyoxolan-3-yl] dihydrogen phosphate
CID 169023844
[(2R,3R,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl] [(2R,3S,4R,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl hydrogen phosphate
CID 162861933
[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] dihydrogen phosphate;N-methylacetamide
CID 175693805

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate?
The IUPAC name of [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate (CID 177270425) is [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate.
What is the SMILES notation for [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate?
The canonical SMILES for [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate is O=c1[nH]c(=O)c2[nH]c(=O)n([C@@H]3O[C@H](CO)[C@@H](OP(=O)(O)O)[C@H]3O)c2[nH]1.
What is the InChIKey of [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate?
The InChIKey is VKTPPKWHSTUZHH-UMMCILCDSA-N. The full InChI is InChI=1S/C10H13N4O10P/c15-1-2-5(24-25(20,21)22)4(16)8(23-2)14-6-3(11-10(14)19)7(17)13-9(18)12-6/h2,4-5,8,15-16H,1H2,(H,11,19)(H2,20,21,22)(H2,12,13,17,18)/t2-,4-,5-,8-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate?
[(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate has a molecular weight of 380.21 g/mol, XLogP of -3.57, 4 rotatable bonds, 7 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(2,6,8-trioxo-3,7-dihydropurin-9-yl)oxolan-3-yl] dihydrogen phosphate is sourced from PubChem (CID 177270425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).