[(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid

C16H20N7O5PS — CID 10939367

About [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid

[(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid (PubChem CID 10939367) has the molecular formula C16H20N7O5PS and a molecular weight of 453.42 g/mol. Its IUPAC name is [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid.

Molecular Properties

• Compound Name: [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid
• PubChem CID: 10939367
• Molecular Formula: C16H20N7O5PS
• Molecular Weight: 453.42 g/mol
• Exact Mass: 453.10
• IUPAC Name: [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid
• SMILES: CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)n5ccnc5)C[C@H]34)c2n1
• InChI: InChI=1S/C16H20N7O5PS/c1-30-15-20-13(17)9-14(21-15)23(7-19-9)10-8-4-16(8,12(25)11(10)24)5-28-29(26,27)22-3-2-18-6-22/h2-3,6-8,10-12,24-25H,4-5H2,1H3,(H,26,27)(H2,17,20,21)/t8-,10-,11+,12+,16+/m1/s1
• InChIKey: NPXWXPKQCYWPCJ-MHDWVLHZSA-N
• XLogP: 0.28
• TPSA: 174.43 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	453.42
LogP ≤ 5	0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid?

The IUPAC name of [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid (CID 10939367) is [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid.

What is the SMILES notation for [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid?

The canonical SMILES for [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid is CSc1nc(N)c2ncn([C@H]3[C@H](O)[C@H](O)[C@]4(COP(=O)(O)n5ccnc5)C[C@H]34)c2n1.

What is the InChIKey of [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid?

The InChIKey is NPXWXPKQCYWPCJ-MHDWVLHZSA-N. The full InChI is InChI=1S/C16H20N7O5PS/c1-30-15-20-13(17)9-14(21-15)23(7-19-9)10-8-4-16(8,12(25)11(10)24)5-28-29(26,27)22-3-2-18-6-22/h2-3,6-8,10-12,24-25H,4-5H2,1H3,(H,26,27)(H2,17,20,21)/t8-,10-,11+,12+,16+/m1/s1.

What are the key properties of [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid?

[(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid has a molecular weight of 453.42 g/mol, XLogP of 0.28, 6 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(1R,2R,3S,4R,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]methoxy-imidazol-1-ylphosphinic acid is sourced from PubChem (CID 10939367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).