[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

C10H11N8O13P3-4 — CID 171323089

About [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate

[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (PubChem CID 171323089) has the molecular formula C10H11N8O13P3-4 and a molecular weight of 544.16 g/mol. Its IUPAC name is [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• PubChem CID: 171323089
• Molecular Formula: C10H11N8O13P3-4
• Molecular Weight: 544.16 g/mol
• Exact Mass: 543.97
• IUPAC Name: [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate
• SMILES: [N-]=[N+]=NC1C(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OC1n1cnc2c(=O)[nH]c(N)nc21
• InChI: InChI=1S/C10H15N8O13P3/c11-10-14-7-5(8(20)15-10)13-2-18(7)9-4(16-17-12)6(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-4,6,9,19H,1H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,11,14,15,20)/p-4
• InChIKey: KIMZRVBFSWBUIP-UHFFFAOYSA-J
• XLogP: -3.55
• TPSA: 338.95 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 18
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.16
LogP ≤ 5	-3.55
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	18

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 [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The IUPAC name of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate (CID 171323089) is [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate.

What is the SMILES notation for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The canonical SMILES for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is [N-]=[N+]=NC1C(O)C(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])[O-])OC1n1cnc2c(=O)[nH]c(N)nc21.

What is the InChIKey of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

The InChIKey is KIMZRVBFSWBUIP-UHFFFAOYSA-J. The full InChI is InChI=1S/C10H15N8O13P3/c11-10-14-7-5(8(20)15-10)13-2-18(7)9-4(16-17-12)6(19)3(29-9)1-28-33(24,25)31-34(26,27)30-32(21,22)23/h2-4,6,9,19H,1H2,(H,24,25)(H,26,27)(H2,21,22,23)(H3,11,14,15,20)/p-4.

What are the key properties of [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate?

[[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate has a molecular weight of 544.16 g/mol, XLogP of -3.55, 9 rotatable bonds, 3 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [[[5-(2-amino-6-oxo-1H-purin-9-yl)-4-azido-3-hydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 171323089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).