[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate

C32H39N6O12PS — CID 157358763

About [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate

[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate (PubChem CID 157358763) has the molecular formula C32H39N6O12PS and a molecular weight of 762.73 g/mol. Its IUPAC name is [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate.

Molecular Properties

• Compound Name: [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate
• PubChem CID: 157358763
• Molecular Formula: C32H39N6O12PS
• Molecular Weight: 762.73 g/mol
• Exact Mass: 762.21
• IUPAC Name: [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate
• SMILES: COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)C(C)Cc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C32H39N6O12PS/c1-18(12-19-6-4-3-5-7-19)31(42)46-17-52-51(44,50-27-22(14-39)49-30(28(27)45-2)37-11-9-24(41)36-32(37)43)47-15-23-21(40)13-25(48-23)38-16-35-26-20(33)8-10-34-29(26)38/h3-11,16,18,21-23,25,27-28,30,39-40H,12-15,17H2,1-2H3,(H2,33,34)(H,36,41,43)/t18?,21-,22-,23-,25-,27+,28?,30-,51?/m1/s1
• InChIKey: IWAQPVLFHURYNW-BYBSSSBGSA-N
• XLogP: 1.74
• TPSA: 241.57 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.73
LogP ≤ 5	1.74
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate?

The IUPAC name of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate (CID 157358763) is [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate.

What is the SMILES notation for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate?

The canonical SMILES for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate is COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)C(C)Cc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O.

What is the InChIKey of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate?

The InChIKey is IWAQPVLFHURYNW-BYBSSSBGSA-N. The full InChI is InChI=1S/C32H39N6O12PS/c1-18(12-19-6-4-3-5-7-19)31(42)46-17-52-51(44,50-27-22(14-39)49-30(28(27)45-2)37-11-9-24(41)36-32(37)43)47-15-23-21(40)13-25(48-23)38-16-35-26-20(33)8-10-34-29(26)38/h3-11,16,18,21-23,25,27-28,30,39-40H,12-15,17H2,1-2H3,(H2,33,34)(H,36,41,43)/t18?,21-,22-,23-,25-,27+,28?,30-,51?/m1/s1.

What are the key properties of [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate?

[[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate has a molecular weight of 762.73 g/mol, XLogP of 1.74, 15 rotatable bonds, 4 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3-hydroxyoxolan-2-yl]methoxy-[(2R,3S,5R)-5-(2,4-dioxopyrimidin-1-yl)-2-(hydroxymethyl)-4-methoxyoxolan-3-yl]oxyphosphoryl]sulfanylmethyl 2-methyl-3-phenylpropanoate is sourced from PubChem (CID 157358763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).