amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C10H14ClN6O6P — CID 169436551

About amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate

amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 169436551) has the molecular formula C10H14ClN6O6P and a molecular weight of 380.69 g/mol. Its IUPAC name is amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 169436551
• Molecular Formula: C10H14ClN6O6P
• Molecular Weight: 380.69 g/mol
• Exact Mass: 380.04
• IUPAC Name: amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O
• InChI: InChI=1S/C10H14ClN6O6P/c11-10-15-8(12)7-9(16-10)17(3-14-7)6-1-4(18)5(22-6)2-21-24(19,20)23-13/h3-6,18H,1-2,13H2,(H,19,20)(H2,12,15,16)/t4-,5+,6+/m0/s1
• InChIKey: WWQBXJLHVHKTDW-KVQBGUIXSA-N
• XLogP: -0.28
• TPSA: 180.86 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	380.69
LogP ≤ 5	-0.28
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 169436551) is amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

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

The canonical SMILES for amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is NOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)nc(Cl)nc32)C[C@@H]1O.

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

The InChIKey is WWQBXJLHVHKTDW-KVQBGUIXSA-N. The full InChI is InChI=1S/C10H14ClN6O6P/c11-10-15-8(12)7-9(16-10)17(3-14-7)6-1-4(18)5(22-6)2-21-24(19,20)23-13/h3-6,18H,1-2,13H2,(H,19,20)(H2,12,15,16)/t4-,5+,6+/m0/s1.

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

amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 380.69 g/mol, XLogP of -0.28, 5 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for amino [(2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 169436551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).