[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid

C54H58N13O16P3+2 — CID 162012566

About [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid

[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid (PubChem CID 162012566) has the molecular formula C54H58N13O16P3+2 and a molecular weight of 1238.05 g/mol. Its IUPAC name is [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid
• PubChem CID: 162012566
• Molecular Formula: C54H58N13O16P3+2
• Molecular Weight: 1238.05 g/mol
• Exact Mass: 1237.33
• IUPAC Name: [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2C1OC(COP(=O)(O)NP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O.Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2C1OC(COP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H29N7O9P2.C27H27N6O7P/c28-27-29-24-21(25(37)30-27)32(14-17-8-10-19(11-9-17)18-6-2-1-3-7-18)16-34(24)26-23(36)22(35)20(43-26)15-42-45(40,41)31-44(38,39)33-12-4-5-13-33;28-27-29-24-21(25(36)30-27)31(14-17-8-10-19(11-9-17)18-6-2-1-3-7-18)16-33(24)26-23(35)22(34)20(40-26)15-39-41(37,38)32-12-4-5-13-32/h1-13,16,20,22-23,26,35-36H,14-15H2,(H5-,28,29,30,31,37,38,39,40,41);1-13,16,20,22-23,26,34-35H,14-15H2,(H3-,28,29,30,36,37,38)/p+2/t2*20?,22-,23-,26?/m00/s1
• InChIKey: YTRAMKPCDPVLOH-WQIXTWFFSA-P
• XLogP: 2.48
• TPSA: 412.79 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 21
• Rotatable Bonds: 18
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1238.05
LogP ≤ 5	2.48
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid?

The IUPAC name of [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid (CID 162012566) is [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid.

What is the SMILES notation for [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid?

The canonical SMILES for [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2C1OC(COP(=O)(O)NP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O.Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)cc1)c[n+]2C1OC(COP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O.

What is the InChIKey of [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid?

The InChIKey is YTRAMKPCDPVLOH-WQIXTWFFSA-P. The full InChI is InChI=1S/C27H29N7O9P2.C27H27N6O7P/c28-27-29-24-21(25(37)30-27)32(14-17-8-10-19(11-9-17)18-6-2-1-3-7-18)16-34(24)26-23(36)22(35)20(43-26)15-42-45(40,41)31-44(38,39)33-12-4-5-13-33;28-27-29-24-21(25(36)30-27)31(14-17-8-10-19(11-9-17)18-6-2-1-3-7-18)16-33(24)26-23(35)22(34)20(40-26)15-39-41(37,38)32-12-4-5-13-32/h1-13,16,20,22-23,26,35-36H,14-15H2,(H5-,28,29,30,31,37,38,39,40,41);1-13,16,20,22-23,26,34-35H,14-15H2,(H3-,28,29,30,36,37,38)/p+2/t2*20?,22-,23-,26?/m00/s1.

What are the key properties of [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid?

[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid has a molecular weight of 1238.05 g/mol, XLogP of 2.48, 18 rotatable bonds, 12 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for [(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-N-[hydroxy(pyrrol-1-yl)phosphoryl]phosphonamidic acid;[(3R,4S)-5-[2-amino-6-oxo-7-[(4-phenylphenyl)methyl]-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 162012566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).