[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

C13H19N5O8P2S — CID 11465497

About [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate

[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (PubChem CID 11465497) has the molecular formula C13H19N5O8P2S and a molecular weight of 467.34 g/mol. Its IUPAC name is [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

Molecular Properties

• Compound Name: [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• PubChem CID: 11465497
• Molecular Formula: C13H19N5O8P2S
• Molecular Weight: 467.34 g/mol
• Exact Mass: 467.04
• IUPAC Name: [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate
• SMILES: CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@]4(COP(=O)(O)O)C[C@H]34)c2n1
• InChI: InChI=1S/C13H19N5O8P2S/c1-29-12-16-10(14)9-11(17-12)18(5-15-9)7-2-8(26-28(22,23)24)13(3-6(7)13)4-25-27(19,20)21/h5-8H,2-4H2,1H3,(H2,14,16,17)(H2,19,20,21)(H2,22,23,24)/t6-,7+,8+,13-/m1/s1
• InChIKey: KBNSHGSDQAUBLG-QRMHULIRSA-N
• XLogP: 0.67
• TPSA: 203.14 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	467.34
LogP ≤ 5	0.67
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The IUPAC name of [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate (CID 11465497) is [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate.

What is the SMILES notation for [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The canonical SMILES for [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is CSc1nc(N)c2ncn([C@H]3C[C@H](OP(=O)(O)O)[C@@]4(COP(=O)(O)O)C[C@H]34)c2n1.

What is the InChIKey of [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

The InChIKey is KBNSHGSDQAUBLG-QRMHULIRSA-N. The full InChI is InChI=1S/C13H19N5O8P2S/c1-29-12-16-10(14)9-11(17-12)18(5-15-9)7-2-8(26-28(22,23)24)13(3-6(7)13)4-25-27(19,20)21/h5-8H,2-4H2,1H3,(H2,14,16,17)(H2,19,20,21)(H2,22,23,24)/t6-,7+,8+,13-/m1/s1.

What are the key properties of [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate?

[(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate has a molecular weight of 467.34 g/mol, XLogP of 0.67, 7 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for [(1S,2S,4S,5S)-4-(6-amino-2-methylsulfanylpurin-9-yl)-2-phosphonooxy-1-bicyclo[3.1.0]hexanyl]methyl dihydrogen phosphate is sourced from PubChem (CID 11465497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).