[[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid

C27H28ClN6O10P2+ — CID 137247473

About [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid

[[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid (PubChem CID 137247473) has the molecular formula C27H28ClN6O10P2+ and a molecular weight of 693.95 g/mol. Its IUPAC name is [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid
• PubChem CID: 137247473
• Molecular Formula: C27H28ClN6O10P2+
• Molecular Weight: 693.95 g/mol
• Exact Mass: 693.10
• IUPAC Name: [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid
• SMILES: Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)c(Cl)c1)c[n+]2C1OC(COP(=O)(O)OP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C27H27ClN6O10P2/c28-19-12-16(8-9-18(19)17-6-2-1-3-7-17)13-32-15-34(24-21(32)25(37)31-27(29)30-24)26-23(36)22(35)20(43-26)14-42-46(40,41)44-45(38,39)33-10-4-5-11-33/h1-12,15,20,22-23,26,35-36H,13-14H2,(H4-,29,30,31,37,38,39,40,41)/p+1/t20?,22-,23-,26?/m0/s1
• InChIKey: ZIKCKCQBMVEAOF-BZYPPAADSA-O
• XLogP: 2.17
• TPSA: 228.26 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	693.95
LogP ≤ 5	2.17
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	12

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-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid?

The IUPAC name of [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid (CID 137247473) is [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid.

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

The canonical SMILES for [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid is Nc1nc2c(c(=O)[nH]1)n(Cc1ccc(-c3ccccc3)c(Cl)c1)c[n+]2C1OC(COP(=O)(O)OP(=O)(O)n2cccc2)[C@H](O)[C@@H]1O.

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

The InChIKey is ZIKCKCQBMVEAOF-BZYPPAADSA-O. The full InChI is InChI=1S/C27H27ClN6O10P2/c28-19-12-16(8-9-18(19)17-6-2-1-3-7-17)13-32-15-34(24-21(32)25(37)31-27(29)30-24)26-23(36)22(35)20(43-26)14-42-46(40,41)44-45(38,39)33-10-4-5-11-33/h1-12,15,20,22-23,26,35-36H,13-14H2,(H4-,29,30,31,37,38,39,40,41)/p+1/t20?,22-,23-,26?/m0/s1.

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

[[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid has a molecular weight of 693.95 g/mol, XLogP of 2.17, 10 rotatable bonds, 6 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [[(3R,4S)-5-[2-amino-7-[(3-chloro-4-phenylphenyl)methyl]-6-oxo-1H-purin-9-ium-9-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-pyrrol-1-ylphosphinic acid is sourced from PubChem (CID 137247473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).