[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate

C15H27N6O7PS — CID 137349758

About [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate

[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate (PubChem CID 137349758) has the molecular formula C15H27N6O7PS and a molecular weight of 466.46 g/mol. Its IUPAC name is [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate
• PubChem CID: 137349758
• Molecular Formula: C15H27N6O7PS
• Molecular Weight: 466.46 g/mol
• Exact Mass: 466.14
• IUPAC Name: [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate
• SMILES: CSCC[C@H](N)COP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=NC32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1
• InChIKey: GJUQRKWTINGHCW-LLTXIYJVSA-N
• XLogP: -1.92
• TPSA: 197.48 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 10
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	466.46
LogP ≤ 5	-1.92
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate?

The IUPAC name of [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate (CID 137349758) is [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate.

What is the SMILES notation for [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate?

The canonical SMILES for [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate is CSCC[C@H](N)COP(=O)(O)OC[C@H]1O[C@@H](N2C=NC3=C(N)NC=NC32)[C@H](O)[C@@H]1O.

What is the InChIKey of [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate?

The InChIKey is GJUQRKWTINGHCW-LLTXIYJVSA-N. The full InChI is InChI=1S/C15H27N6O7PS/c1-30-3-2-8(16)4-26-29(24,25)27-5-9-11(22)12(23)15(28-9)21-7-20-10-13(17)18-6-19-14(10)21/h6-9,11-12,14-15,22-23H,2-5,16-17H2,1H3,(H,18,19)(H,24,25)/t8-,9+,11+,12+,14?,15+/m0/s1.

What are the key properties of [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate?

[(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate has a molecular weight of 466.46 g/mol, XLogP of -1.92, 10 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,4R,5R)-5-(6-amino-1,4-dihydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [(2S)-2-amino-4-methylsulfanylbutyl] hydrogen phosphate is sourced from PubChem (CID 137349758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).