[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium

C39H37N5O8P+ — CID 14778857

About [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium (PubChem CID 14778857) has the molecular formula C39H37N5O8P+ and a molecular weight of 734.73 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
• PubChem CID: 14778857
• Molecular Formula: C39H37N5O8P+
• Molecular Weight: 734.73 g/mol
• Exact Mass: 734.24
• IUPAC Name: [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[P+](=O)OC)(c2ccccc2)c2ccc(OC)cc2)cc1
• InChI: InChI=1S/C39H36N5O8P/c1-47-30-18-14-28(15-19-30)39(27-12-8-5-9-13-27,29-16-20-31(48-2)21-17-29)50-23-33-32(52-53(46)49-3)22-34(51-33)44-25-42-35-36(40-24-41-37(35)44)43-38(45)26-10-6-4-7-11-26/h4-21,24-25,32-34H,22-23H2,1-3H3/p+1/t32-,33+,34+/m0/s1
• InChIKey: KVFFSWXUVIGEPC-LBFZIJHGSA-O
• XLogP: 7.08
• TPSA: 145.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 14
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	734.73
LogP ≤ 5	7.08
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium?

The IUPAC name of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium (CID 14778857) is [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium.

What is the SMILES notation for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium?

The canonical SMILES for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium is COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@@H]2O[P+](=O)OC)(c2ccccc2)c2ccc(OC)cc2)cc1.

What is the InChIKey of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium?

The InChIKey is KVFFSWXUVIGEPC-LBFZIJHGSA-O. The full InChI is InChI=1S/C39H36N5O8P/c1-47-30-18-14-28(15-19-30)39(27-12-8-5-9-13-27,29-16-20-31(48-2)21-17-29)50-23-33-32(52-53(46)49-3)22-34(51-33)44-25-42-35-36(40-24-41-37(35)44)43-38(45)26-10-6-4-7-11-26/h4-21,24-25,32-34H,22-23H2,1-3H3/p+1/t32-,33+,34+/m0/s1.

What are the key properties of [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium?

[(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium has a molecular weight of 734.73 g/mol, XLogP of 7.08, 14 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-yl]oxy-methoxy-oxophosphanium is sourced from PubChem (CID 14778857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).