[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate

C24H33N9O13P2S — CID 160612843

About [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate (PubChem CID 160612843) has the molecular formula C24H33N9O13P2S and a molecular weight of 749.59 g/mol. Its IUPAC name is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
• PubChem CID: 160612843
• Molecular Formula: C24H33N9O13P2S
• Molecular Weight: 749.59 g/mol
• Exact Mass: 749.14
• IUPAC Name: [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate
• SMILES: COC1[C@@H](O)[C@@H](COP(O)(=S)O[C@@H]2C(OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)OC)O[C@H]1n1cnc2c(N)ccnc21
• InChI: InChI=1S/C24H33N9O13P2S/c1-39-17-15(34)11(44-22(17)32-8-28-13-10(25)4-5-27-19(13)32)6-43-48(38,49)46-16-12(7-42-47(36,37)41-3)45-23(18(16)40-2)33-9-29-14-20(33)30-24(26)31-21(14)35/h4-5,8-9,11-12,15-18,22-23,34H,6-7H2,1-3H3,(H2,25,27)(H,36,37)(H,38,49)(H3,26,30,31,35)/t11-,12-,15+,16+,17?,18?,22-,23-,48?/m1/s1
• InChIKey: RFRZDIYOIPJRRY-FYQCIXEJSA-N
• XLogP: -0.70
• TPSA: 297.92 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 20
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	749.59
LogP ≤ 5	-0.70
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The IUPAC name of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate (CID 160612843) is [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate.

What is the SMILES notation for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The canonical SMILES for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate is COC1[C@@H](O)[C@@H](COP(O)(=S)O[C@@H]2C(OC)[C@H](n3cnc4c(=O)[nH]c(N)nc43)O[C@@H]2COP(=O)(O)OC)O[C@H]1n1cnc2c(N)ccnc21.

What is the InChIKey of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?

The InChIKey is RFRZDIYOIPJRRY-FYQCIXEJSA-N. The full InChI is InChI=1S/C24H33N9O13P2S/c1-39-17-15(34)11(44-22(17)32-8-28-13-10(25)4-5-27-19(13)32)6-43-48(38,49)46-16-12(7-42-47(36,37)41-3)45-23(18(16)40-2)33-9-29-14-20(33)30-24(26)31-21(14)35/h4-5,8-9,11-12,15-18,22-23,34H,6-7H2,1-3H3,(H2,25,27)(H,36,37)(H,38,49)(H3,26,30,31,35)/t11-,12-,15+,16+,17?,18?,22-,23-,48?/m1/s1.

What are the key properties of [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate?

[(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate has a molecular weight of 749.59 g/mol, XLogP of -0.70, 13 rotatable bonds, 6 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-3-[[(2R,3S,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxy-4-methoxyoxolan-2-yl]methoxy-hydroxyphosphinothioyl]oxy-5-(2-amino-6-oxo-1H-purin-9-yl)-4-methoxyoxolan-2-yl]methyl methyl hydrogen phosphate is sourced from PubChem (CID 160612843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).