[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

C22H26N9O9P — CID 163431960

IUPAC[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESC=C1[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(N)cc32)O[C@@H]1CO
InChIInChI=1S/C22H26N9O9P/c1-8-10(3-32)39-22(30-6-27-13-9(30)2-12(23)29-20(13)35)17(8)41(36,37)38-4-11-15(33)16(34)21(40-11)31-7-28-14-18(24)25-5-26-19(14)31/h2,5-7,10-11,15-17,21-22,32-34H,1,3-4H2,(H,36,37)(H3,23,29,35)(H2,24,25,26)/t10-,11-,15-,16-,17-,21-,22-/m1/s1
InChIKeyARGJACXOGMUZOS-YZWLCXBWSA-N
MW591.48 g/mol
LogP-1.64
Rot. Bonds7

About [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid

[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (PubChem CID 163431960) has the molecular formula C22H26N9O9P and a molecular weight of 591.48 g/mol. Its IUPAC name is [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.

Molecular Properties

Compound Name[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
PubChem CID163431960
Molecular FormulaC22H26N9O9P
Molecular Weight591.48 g/mol
Exact Mass591.16
IUPAC Name[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
SMILESC=C1[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(N)cc32)O[C@@H]1CO
InChIInChI=1S/C22H26N9O9P/c1-8-10(3-32)39-22(30-6-27-13-9(30)2-12(23)29-20(13)35)17(8)41(36,37)38-4-11-15(33)16(34)21(40-11)31-7-28-14-18(24)25-5-26-19(14)31/h2,5-7,10-11,15-17,21-22,32-34H,1,3-4H2,(H,36,37)(H3,23,29,35)(H2,24,25,26)/t10-,11-,15-,16-,17-,21-,22-/m1/s1
InChIKeyARGJACXOGMUZOS-YZWLCXBWSA-N
XLogP-1.64
TPSA272.00 Ų
H-Bond Donors7
H-Bond Acceptors16
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500591.48
LogP ≤ 5-1.64
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid with MolForge

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Related Compounds

[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-[(2R,3R,4R,5R)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl]phosphinic acid
CID 174011391
[(2R,3S,5R)-3-[[(2R,3S,5R)-3-[[(2R,3R,5R)-5-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-5-(6-aminopurin-9-yl)-4-methoxyoxolan-2-yl]methoxy-methylphosphinic acid
CID 174104211
6-amino-1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-5H-imidazo[4,5-c]pyridin-4-one
CID 46874464
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[(2R,3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-6-(hydroxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-2-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid
CID 101171118
CID 131877550
CID 131877550
[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S,3S,4R,5S)-5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 124937531
tris((2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol);phosphoric acid
CID 21120502
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
[[(2S,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [[[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate
CID 154585556
aminophosphonic acid;(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 67178722
(2R,3S,4S,5R)-2-(6-aminopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid;hydrate
CID 23615236

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The IUPAC name of [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid (CID 163431960) is [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid.
What is the SMILES notation for [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The canonical SMILES for [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is C=C1[C@@H](P(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](n2cnc3c(=O)[nH]c(N)cc32)O[C@@H]1CO.
What is the InChIKey of [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
The InChIKey is ARGJACXOGMUZOS-YZWLCXBWSA-N. The full InChI is InChI=1S/C22H26N9O9P/c1-8-10(3-32)39-22(30-6-27-13-9(30)2-12(23)29-20(13)35)17(8)41(36,37)38-4-11-15(33)16(34)21(40-11)31-7-28-14-18(24)25-5-26-19(14)31/h2,5-7,10-11,15-17,21-22,32-34H,1,3-4H2,(H,36,37)(H3,23,29,35)(H2,24,25,26)/t10-,11-,15-,16-,17-,21-,22-/m1/s1.
What are the key properties of [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid?
[(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid has a molecular weight of 591.48 g/mol, XLogP of -1.64, 7 rotatable bonds, 7 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,5S)-2-(6-amino-4-oxo-5H-imidazo[4,5-c]pyridin-1-yl)-5-(hydroxymethyl)-4-methylideneoxolan-3-yl]-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy]phosphinic acid is sourced from PubChem (CID 163431960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).