[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate

C12H17N9O10P2-2 — CID 153452560

About [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate

[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate (PubChem CID 153452560) has the molecular formula C12H17N9O10P2-2 and a molecular weight of 509.27 g/mol. Its IUPAC name is [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate.

Molecular Properties

• Compound Name: [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate
• PubChem CID: 153452560
• Molecular Formula: C12H17N9O10P2-2
• Molecular Weight: 509.27 g/mol
• Exact Mass: 509.06
• IUPAC Name: [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate
• SMILES: [N-]=[N+]=NCCNP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O
• InChI: InChI=1S/C12H19N9O10P2/c13-12-18-9-6(10(24)19-12)15-4-21(9)11-8(23)7(22)5(30-11)3-29-33(27,28)31-32(25,26)17-2-1-16-20-14/h4-5,7-8,11,22-23H,1-3H2,(H,27,28)(H2,17,25,26)(H3,13,18,19,24)/p-2/t5-,7?,8+,11-/m1/s1
• InChIKey: GKCJFJBZZRLBEZ-DWVWSIQXSA-L
• XLogP: -2.81
• TPSA: 298.79 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 10
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	509.27
LogP ≤ 5	-2.81
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate?

The IUPAC name of [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate (CID 153452560) is [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate.

What is the SMILES notation for [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate?

The canonical SMILES for [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate is [N-]=[N+]=NCCNP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@@H](O)C1O.

What is the InChIKey of [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate?

The InChIKey is GKCJFJBZZRLBEZ-DWVWSIQXSA-L. The full InChI is InChI=1S/C12H19N9O10P2/c13-12-18-9-6(10(24)19-12)15-4-21(9)11-8(23)7(22)5(30-11)3-29-33(27,28)31-32(25,26)17-2-1-16-20-14/h4-5,7-8,11,22-23H,1-3H2,(H,27,28)(H2,17,25,26)(H3,13,18,19,24)/p-2/t5-,7?,8+,11-/m1/s1.

What are the key properties of [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate?

[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate has a molecular weight of 509.27 g/mol, XLogP of -2.81, 10 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-(2-azidoethylamino)phosphinate is sourced from PubChem (CID 153452560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).