(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid

C10H21N8O15P3 — CID 21125637

About (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid

(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid (PubChem CID 21125637) has the molecular formula C10H21N8O15P3 and a molecular weight of 586.24 g/mol. Its IUPAC name is (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid.

Molecular Properties

• Compound Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
• PubChem CID: 21125637
• Molecular Formula: C10H21N8O15P3
• Molecular Weight: 586.24 g/mol
• Exact Mass: 586.03
• IUPAC Name: (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid
• SMILES: O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.[N-]=[N+]=NC1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@H]1O
• InChI: InChI=1S/C10H12N8O3.3H3O4P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(20)4(1-19)21-10;3*1-5(2,3)4/h2-5,7,10,19-20H,1H2,(H2,11,13,14);3*(H3,1,2,3,4)/t4-,5?,7-,10-;;;/m1.../s1
• InChIKey: SHZNBVLDMGZXQM-GXYCKGFDSA-N
• XLogP: -3.45
• TPSA: 401.35 Ų
• H-Bond Donors: 12
• H-Bond Acceptors: 12
• Rotatable Bonds: 3
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	586.24
LogP ≤ 5	-3.45
H-Bond Donors ≤ 5	12
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid?

The IUPAC name of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid (CID 21125637) is (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid.

What is the SMILES notation for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid?

The canonical SMILES for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid is O=P(O)(O)O.O=P(O)(O)O.O=P(O)(O)O.[N-]=[N+]=NC1[C@H](n2cnc3c(N)ncnc32)O[C@H](CO)[C@H]1O.

What is the InChIKey of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid?

The InChIKey is SHZNBVLDMGZXQM-GXYCKGFDSA-N. The full InChI is InChI=1S/C10H12N8O3.3H3O4P/c11-8-6-9(14-2-13-8)18(3-15-6)10-5(16-17-12)7(20)4(1-19)21-10;3*1-5(2,3)4/h2-5,7,10,19-20H,1H2,(H2,11,13,14);3*(H3,1,2,3,4)/t4-,5?,7-,10-;;;/m1.../s1.

What are the key properties of (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid?

(2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid has a molecular weight of 586.24 g/mol, XLogP of -3.45, 3 rotatable bonds, 12 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,5R)-5-(6-aminopurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol;phosphoric acid is sourced from PubChem (CID 21125637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).