[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate

C27H32N6O12P2 — CID 135545241

About [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate (PubChem CID 135545241) has the molecular formula C27H32N6O12P2 and a molecular weight of 694.53 g/mol. Its IUPAC name is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate
• PubChem CID: 135545241
• Molecular Formula: C27H32N6O12P2
• Molecular Weight: 694.53 g/mol
• Exact Mass: 694.16
• IUPAC Name: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCC(=O)NCc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1
• InChI: InChI=1S/C27H32N6O12P2/c28-27-31-24-21(25(37)32-27)30-15-33(24)26-23(36)22(35)19(44-26)14-43-47(40,41)45-46(38,39)42-12-4-7-20(34)29-13-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,19,22-23,26,35-36H,4,7,12-14H2,(H,29,34)(H,38,39)(H,40,41)(H3,28,31,32,37)/t19-,22-,23-,26-/m1/s1
• InChIKey: RPRIABURVZBJQS-VJUOEERUSA-N
• XLogP: 1.34
• TPSA: 270.67 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	694.53
LogP ≤ 5	1.34
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate?

The IUPAC name of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate (CID 135545241) is [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate.

What is the SMILES notation for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate?

The canonical SMILES for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OCCCC(=O)NCc3ccc(-c4ccccc4)cc3)[C@@H](O)[C@H]2O)c(=O)[nH]1.

What is the InChIKey of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate?

The InChIKey is RPRIABURVZBJQS-VJUOEERUSA-N. The full InChI is InChI=1S/C27H32N6O12P2/c28-27-31-24-21(25(37)32-27)30-15-33(24)26-23(36)22(35)19(44-26)14-43-47(40,41)45-46(38,39)42-12-4-7-20(34)29-13-16-8-10-18(11-9-16)17-5-2-1-3-6-17/h1-3,5-6,8-11,15,19,22-23,26,35-36H,4,7,12-14H2,(H,29,34)(H,38,39)(H,40,41)(H3,28,31,32,37)/t19-,22-,23-,26-/m1/s1.

What are the key properties of [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate?

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate has a molecular weight of 694.53 g/mol, XLogP of 1.34, 14 rotatable bonds, 7 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [4-oxo-4-[(4-phenylphenyl)methylamino]butyl] hydrogen phosphate is sourced from PubChem (CID 135545241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).