[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

C14H17N6O6P — CID 58159419

IUPAC[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)n2ccnc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N6O6P/c15-8-1-2-17-13-10(8)18-7-20(13)14-12(22)11(21)9(26-14)5-25-27(23,24)19-4-3-16-6-19/h1-4,6-7,9,11-12,14,21-22H,5H2,(H2,15,17)(H,23,24)/t9-,11-,12-,14-/m1/s1
InChIKeyQGSNJKOABAGHFW-XIDUGBJDSA-N
MW396.30 g/mol
LogP-0.51
Rot. Bonds5

About [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid

[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 58159419) has the molecular formula C14H17N6O6P and a molecular weight of 396.30 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

Compound Name[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
PubChem CID58159419
Molecular FormulaC14H17N6O6P
Molecular Weight396.30 g/mol
Exact Mass396.09
IUPAC Name[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
SMILESNc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)n2ccnc2)[C@@H](O)[C@H]1O
InChIInChI=1S/C14H17N6O6P/c15-8-1-2-17-13-10(8)18-7-20(13)14-12(22)11(21)9(26-14)5-25-27(23,24)19-4-3-16-6-19/h1-4,6-7,9,11-12,14,21-22H,5H2,(H2,15,17)(H,23,24)/t9-,11-,12-,14-/m1/s1
InChIKeyQGSNJKOABAGHFW-XIDUGBJDSA-N
XLogP-0.51
TPSA170.77 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500396.30
LogP ≤ 5-0.51
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

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Related Compounds

[5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 164685504
[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-imino-1-methylpurin-9-yl)oxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid
CID 58446427
[[(3R,4S)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-imidazol-1-ylphosphinic acid
CID 137167726
[(2R,3R,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-3-hydroxyoxolan-2-yl]methyl [(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-(hydroxymethyl)oxolan-3-yl] hydrogen phosphate
CID 10701005
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-(4-methylimidazol-1-yl)phosphinic acid
CID 14370214
[amino-(5-chloro-4-oxopentoxy)phosphoryl] [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
CID 158106720
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(513C)oxolan-2-yl]methyl dihydrogen phosphate
CID 163409208
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] imidazol-1-yl hydrogen phosphate
CID 100943103
CID 131877550
CID 131877550
[(2R,4S,5R)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 174154046
sodium;[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate;hydride
CID 154734105
(2R,3S,5S)-2-(7-aminoimidazo[4,5-b]pyridin-3-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
CID 90321702

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The IUPAC name of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid (CID 58159419) is [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid.
What is the SMILES notation for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The canonical SMILES for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is Nc1ccnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)n2ccnc2)[C@@H](O)[C@H]1O.
What is the InChIKey of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
The InChIKey is QGSNJKOABAGHFW-XIDUGBJDSA-N. The full InChI is InChI=1S/C14H17N6O6P/c15-8-1-2-17-13-10(8)18-7-20(13)14-12(22)11(21)9(26-14)5-25-27(23,24)19-4-3-16-6-19/h1-4,6-7,9,11-12,14,21-22H,5H2,(H2,15,17)(H,23,24)/t9-,11-,12-,14-/m1/s1.
What are the key properties of [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid?
[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 396.30 g/mol, XLogP of -0.51, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 58159419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).