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

C13H15N7Na2O10P2 — CID 169016900

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

disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate (PubChem CID 169016900) has the molecular formula C13H15N7Na2O10P2 and a molecular weight of 537.23 g/mol. Its IUPAC name is disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate.

Molecular Properties

• Compound Name: disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
• PubChem CID: 169016900
• Molecular Formula: C13H15N7Na2O10P2
• Molecular Weight: 537.23 g/mol
• Exact Mass: 537.02
• IUPAC Name: disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])n3ccnc3)C(O)[C@@H]2O)c(=O)[nH]1.[Na+].[Na+]
• InChI: InChI=1S/C13H17N7O10P2.2Na/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(29-12)3-28-32(26,27)30-31(24,25)19-2-1-15-4-19;;/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H,26,27)(H3,14,17,18,23);;/q;2*+1/p-2/t6-,8?,9+,12-;;/m1../s1
• InChIKey: NLJLFSUCHFQBLU-VLZSEABOSA-L
• XLogP: -8.96
• TPSA: 255.82 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 16
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.23
LogP ≤ 5	-8.96
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate (CID 169016900) is disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate.

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

The canonical SMILES for disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate is Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])n3ccnc3)C(O)[C@@H]2O)c(=O)[nH]1.[Na+].[Na+].

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

The InChIKey is NLJLFSUCHFQBLU-VLZSEABOSA-L. The full InChI is InChI=1S/C13H17N7O10P2.2Na/c14-13-17-10-7(11(23)18-13)16-5-20(10)12-9(22)8(21)6(29-12)3-28-32(26,27)30-31(24,25)19-2-1-15-4-19;;/h1-2,4-6,8-9,12,21-22H,3H2,(H,24,25)(H,26,27)(H3,14,17,18,23);;/q;2*+1/p-2/t6-,8?,9+,12-;;/m1../s1.

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

disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate has a molecular weight of 537.23 g/mol, XLogP of -8.96, 7 rotatable bonds, 4 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[(2R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-imidazol-1-ylphosphinate is sourced from PubChem (CID 169016900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).