azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

C38H37FN6O8P+ — CID 172818346

About azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium

azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (PubChem CID 172818346) has the molecular formula C38H37FN6O8P+ and a molecular weight of 755.72 g/mol. Its IUPAC name is azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

Molecular Properties

• Compound Name: azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
• PubChem CID: 172818346
• Molecular Formula: C38H37FN6O8P+
• Molecular Weight: 755.72 g/mol
• Exact Mass: 755.24
• IUPAC Name: azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium
• SMILES: COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)[C@@H](F)[C@H]2O[P+](=O)O)(c2ccccc2)c2ccc(OC)cc2)cc1.N
• InChI: InChI=1S/C38H33FN5O8P.H3N/c1-48-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(49-2)20-16-27)50-21-30-33(52-53(46)47)31(39)37(51-30)44-23-42-32-34(40-22-41-35(32)44)43-36(45)24-9-5-3-6-10-24;/h3-20,22-23,30-31,33,37H,21H2,1-2H3,(H-,40,41,43,45,46,47);1H3/p+1/t30-,31+,33+,37-;/m1./s1
• InChIKey: JDRJDLUQFARCQL-CPRVOUNASA-O
• XLogP: 6.54
• TPSA: 191.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 13
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	755.72
LogP ≤ 5	6.54
H-Bond Donors ≤ 5	3
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 azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium?

The IUPAC name of azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium (CID 172818346) is azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium.

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

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

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

The InChIKey is JDRJDLUQFARCQL-CPRVOUNASA-O. The full InChI is InChI=1S/C38H33FN5O8P.H3N/c1-48-28-17-13-26(14-18-28)38(25-11-7-4-8-12-25,27-15-19-29(49-2)20-16-27)50-21-30-33(52-53(46)47)31(39)37(51-30)44-23-42-32-34(40-22-41-35(32)44)43-36(45)24-9-5-3-6-10-24;/h3-20,22-23,30-31,33,37H,21H2,1-2H3,(H-,40,41,43,45,46,47);1H3/p+1/t30-,31+,33+,37-;/m1./s1.

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

azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium has a molecular weight of 755.72 g/mol, XLogP of 6.54, 13 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for azane;[(2R,3S,4S,5R)-5-(6-benzamidopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-4-fluorooxolan-3-yl]oxy-hydroxy-oxophosphanium is sourced from PubChem (CID 172818346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).