N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide

C38H35N5O7 — CID 137017662

About N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide (PubChem CID 137017662) has the molecular formula C38H35N5O7 and a molecular weight of 673.73 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
• PubChem CID: 137017662
• Molecular Formula: C38H35N5O7
• Molecular Weight: 673.73 g/mol
• Exact Mass: 673.25
• IUPAC Name: N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)c5ccccc5)nc43)C[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1
• InChI: InChI=1S/C38H35N5O7/c1-47-28-18-16-26(17-19-28)38(25-12-7-4-8-13-25,27-14-9-15-29(20-27)48-2)49-22-31-30(44)21-32(50-31)43-23-39-33-34(43)40-37(42-36(33)46)41-35(45)24-10-5-3-6-11-24/h3-20,23,30-32,44H,21-22H2,1-2H3,(H2,40,41,42,45,46)/t30-,31+,32+,38?/m0/s1
• InChIKey: CCJSXNNGFXMTGK-LSTYLQGRSA-N
• XLogP: 5.05
• TPSA: 149.82 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 10
• Rotatable Bonds: 11
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	673.73
LogP ≤ 5	5.05
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide (CID 137017662) is N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide.

What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)c5ccccc5)nc43)C[C@@H]2O)(c2ccccc2)c2cccc(OC)c2)cc1.

What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

The InChIKey is CCJSXNNGFXMTGK-LSTYLQGRSA-N. The full InChI is InChI=1S/C38H35N5O7/c1-47-28-18-16-26(17-19-28)38(25-12-7-4-8-13-25,27-14-9-15-29(20-27)48-2)49-22-31-30(44)21-32(50-31)43-23-39-33-34(43)40-37(42-36(33)46)41-35(45)24-10-5-3-6-11-24/h3-20,23,30-32,44H,21-22H2,1-2H3,(H2,40,41,42,45,46)/t30-,31+,32+,38?/m0/s1.

What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide?

N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide has a molecular weight of 673.73 g/mol, XLogP of 5.05, 11 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-[[(3-methoxyphenyl)-(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide is sourced from PubChem (CID 137017662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).