[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid

C20H25N10O10P — CID 137123310

IUPAC[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]cnc54)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H25N10O10P/c21-14-8-16(28-20(22)27-14)30(4-25-8)18-12(34)10(32)7(40-18)2-38-41(36,37)13-11(33)6(1-31)39-19(13)29-5-26-9-15(29)23-3-24-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,23,24,35)(H4,21,22,27,28)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyVOIMHTXZGJHTRV-INFSMZHSSA-N
MW596.45 g/mol
LogP-3.44
Rot. Bonds7

About [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid

[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid (PubChem CID 137123310) has the molecular formula C20H25N10O10P and a molecular weight of 596.45 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid
PubChem CID137123310
Molecular FormulaC20H25N10O10P
Molecular Weight596.45 g/mol
Exact Mass596.15
IUPAC Name[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid
SMILESNc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]cnc54)[C@@H](O)[C@H]3O)c2n1
InChIInChI=1S/C20H25N10O10P/c21-14-8-16(28-20(22)27-14)30(4-25-8)18-12(34)10(32)7(40-18)2-38-41(36,37)13-11(33)6(1-31)39-19(13)29-5-26-9-15(29)23-3-24-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,23,24,35)(H4,21,22,27,28)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1
InChIKeyVOIMHTXZGJHTRV-INFSMZHSSA-N
XLogP-3.44
TPSA305.12 Ų
H-Bond Donors8
H-Bond Acceptors18
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500596.45
LogP ≤ 5-3.44
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1018

Computed Properties (RDKit)

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

Analyze [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)(2,3,4,5-13C4)oxolan-2-yl](113C)methyl dihydrogen phosphate
CID 170905175
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl [(2R,3S,4R,5R)-4-hydroxy-2-(hydroxymethyl)-5-(6-oxo-1H-purin-9-yl)oxolan-3-yl] hydrogen phosphate
CID 135449285
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;phosphono dihydrogen phosphate
CID 135782737
9-[(2S,3R,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135885678
9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135928013
9-[(3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135992491
[(2R,3R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135533970
bis[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate
CID 135474546
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;mercury
CID 175730179
sodium [(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl hydrogen phosphate
CID 135494348
[(2R,3S,4R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methyl phosphate
CID 137317431
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;ethane
CID 143728569

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid (CID 137123310) is [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid is Nc1nc(N)c2ncn([C@@H]3O[C@H](COP(=O)(O)[C@@H]4[C@H](O)[C@@H](CO)O[C@H]4n4cnc5c(=O)[nH]cnc54)[C@@H](O)[C@H]3O)c2n1.
What is the InChIKey of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid?
The InChIKey is VOIMHTXZGJHTRV-INFSMZHSSA-N. The full InChI is InChI=1S/C20H25N10O10P/c21-14-8-16(28-20(22)27-14)30(4-25-8)18-12(34)10(32)7(40-18)2-38-41(36,37)13-11(33)6(1-31)39-19(13)29-5-26-9-15(29)23-3-24-17(9)35/h3-7,10-13,18-19,31-34H,1-2H2,(H,36,37)(H,23,24,35)(H4,21,22,27,28)/t6-,7-,10-,11-,12-,13-,18-,19-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid?
[(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid has a molecular weight of 596.45 g/mol, XLogP of -3.44, 7 rotatable bonds, 8 hydrogen bond donors, and 18 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl]phosphinic acid is sourced from PubChem (CID 137123310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).