[[(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-amino-3-phenylpropanoate

C31H38N7O12PS — CID 159398728

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-amino-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-amino-3-phenylpropanoate (PubChem CID 159398728) has the molecular formula C31H38N7O12PS and a molecular weight of 763.72 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-amino-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-amino-3-phenylpropanoate
• PubChem CID: 159398728
• Molecular Formula: C31H38N7O12PS
• Molecular Weight: 763.72 g/mol
• Exact Mass: 763.20
• 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-amino-3-phenylpropanoate
• SMILES: COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)C(N)Cc2ccccc2)[C@@H](CO)O[C@H]1n1ccc(=O)[nH]c1=O
• InChI: InChI=1S/C31H38N7O12PS/c1-45-27-26(21(13-39)49-29(27)37-10-8-23(41)36-31(37)43)50-51(44,52-16-46-30(42)19(33)11-17-5-3-2-4-6-17)47-14-22-20(40)12-24(48-22)38-15-35-25-18(32)7-9-34-28(25)38/h2-10,15,19-22,24,26-27,29,39-40H,11-14,16,33H2,1H3,(H2,32,34)(H,36,41,43)/t19?,20-,21-,22-,24-,26+,27?,29-,51?/m1/s1
• InChIKey: XBWFOSFHRINYDW-QYXYDACBSA-N
• XLogP: 0.43
• TPSA: 267.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 19
• Rotatable Bonds: 15
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	763.72
LogP ≤ 5	0.43
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	19

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-amino-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-amino-3-phenylpropanoate (CID 159398728) 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-amino-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-amino-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-amino-3-phenylpropanoate is COC1[C@@H](OP(=O)(OC[C@H]2O[C@@H](n3cnc4c(N)ccnc43)C[C@H]2O)SCOC(=O)C(N)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-amino-3-phenylpropanoate?

The InChIKey is XBWFOSFHRINYDW-QYXYDACBSA-N. The full InChI is InChI=1S/C31H38N7O12PS/c1-45-27-26(21(13-39)49-29(27)37-10-8-23(41)36-31(37)43)50-51(44,52-16-46-30(42)19(33)11-17-5-3-2-4-6-17)47-14-22-20(40)12-24(48-22)38-15-35-25-18(32)7-9-34-28(25)38/h2-10,15,19-22,24,26-27,29,39-40H,11-14,16,33H2,1H3,(H2,32,34)(H,36,41,43)/t19?,20-,21-,22-,24-,26+,27?,29-,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-amino-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-amino-3-phenylpropanoate has a molecular weight of 763.72 g/mol, XLogP of 0.43, 15 rotatable bonds, 5 hydrogen bond donors, and 19 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-amino-3-phenylpropanoate is sourced from PubChem (CID 159398728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).