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

C14H23N6O8P — CID 54403854

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

[(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 54403854) has the molecular formula C14H23N6O8P and a molecular weight of 434.35 g/mol. Its IUPAC name is [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 54403854
• Molecular Formula: C14H23N6O8P
• Molecular Weight: 434.35 g/mol
• Exact Mass: 434.13
• IUPAC Name: [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C[C@@H](O)[C@H](N)COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C14H23N6O8P/c1-6(21)7(15)2-26-29(24,25)27-3-8-10(22)11(23)14(28-8)20-5-19-9-12(16)17-4-18-13(9)20/h4-8,10-11,14,21-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7-,8-,10-,11-,14-/m1/s1
• InChIKey: VPHDLKUTUSQRCE-SMKPNTNISA-N
• XLogP: -2.13
• TPSA: 221.32 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	434.35
LogP ≤ 5	-2.13
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,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 54403854) is [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is C[C@@H](O)[C@H](N)COP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

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

The InChIKey is VPHDLKUTUSQRCE-SMKPNTNISA-N. The full InChI is InChI=1S/C14H23N6O8P/c1-6(21)7(15)2-26-29(24,25)27-3-8-10(22)11(23)14(28-8)20-5-19-9-12(16)17-4-18-13(9)20/h4-8,10-11,14,21-23H,2-3,15H2,1H3,(H,24,25)(H2,16,17,18)/t6-,7-,8-,10-,11-,14-/m1/s1.

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

[(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 434.35 g/mol, XLogP of -2.13, 8 rotatable bonds, 6 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R)-2-amino-3-hydroxybutyl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 54403854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).