[(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

C13H19N4O14P3 — CID 174154046

IUPAC[(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
SMILESCC(=O)OC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21
InChIInChI=1S/C13H19N4O14P3/c1-6(18)28-11-10(19)8(4-27-33(23,24)31-34(25,26)30-32(20,21)22)29-13(11)17-5-16-9-7(14)2-3-15-12(9)17/h2-3,5,8,10-11,13,19H,4H2,1H3,(H2,14,15)(H,23,24)(H,25,26)(H2,20,21,22)/t8-,10+,11?,13-/m1/s1
InChIKeyADHZGTSEJQRQRT-FSWKUEMBSA-N
MW548.23 g/mol
LogP-0.45
Rot. Bonds9

About [(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

[(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 (PubChem CID 174154046) has the molecular formula C13H19N4O14P3 and a molecular weight of 548.23 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID174154046
Molecular FormulaC13H19N4O14P3
Molecular Weight548.23 g/mol
Exact Mass548.01
IUPAC Name[(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
SMILESCC(=O)OC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21
InChIInChI=1S/C13H19N4O14P3/c1-6(18)28-11-10(19)8(4-27-33(23,24)31-34(25,26)30-32(20,21)22)29-13(11)17-5-16-9-7(14)2-3-15-12(9)17/h2-3,5,8,10-11,13,19H,4H2,1H3,(H2,14,15)(H,23,24)(H,25,26)(H2,20,21,22)/t8-,10+,11?,13-/m1/s1
InChIKeyADHZGTSEJQRQRT-FSWKUEMBSA-N
XLogP-0.45
TPSA272.31 Ų
H-Bond Donors6
H-Bond Acceptors14
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500548.23
LogP ≤ 5-0.45
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze [(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 with MolForge

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Related Compounds

[2-(2-amino-6-oxo-1H-purin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] acetate
CID 170421052
[5-[[[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-2,4-dihydroxyoxolan-3-yl] acetate
CID 3266378
[(2R,3R,4R,5R)-2-(6-aminopurin-9-yl)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-3-yl] benzoate
CID 20775456
[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,3R,4R,5R)-4-hydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]-2-(6-oxo-1H-purin-9-yl)oxolan-3-yl] 2-amino-5-bromobenzoate
CID 172873299
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 16760274
[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy(phosphonooxy)phosphoryl] hydrogen phosphate
CID 174305706
[[(2R,3R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxy(2,3,4,5-13C4)oxolan-2-yl](113C)methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 169494010
[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [hydroxy-[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxyphosphoryl] hydrogen phosphate
CID 121487859
[(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-hydroxyphosphoryl] phosphono hydrogen phosphate;2-oxopropanoate
CID 86620231
[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-4-(3-methoxypropoxy)oxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 176788046

Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CC(=O)OC1[C@@H](O)[C@@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O[C@H]1n1cnc2c(N)ccnc21.
What is the InChIKey of [(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?
The InChIKey is ADHZGTSEJQRQRT-FSWKUEMBSA-N. The full InChI is InChI=1S/C13H19N4O14P3/c1-6(18)28-11-10(19)8(4-27-33(23,24)31-34(25,26)30-32(20,21)22)29-13(11)17-5-16-9-7(14)2-3-15-12(9)17/h2-3,5,8,10-11,13,19H,4H2,1H3,(H2,14,15)(H,23,24)(H,25,26)(H2,20,21,22)/t8-,10+,11?,13-/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 548.23 g/mol, XLogP of -0.45, 9 rotatable bonds, 6 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 174154046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).