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

C10H14N6Na3O13P3 — CID 135445723

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

trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate (PubChem CID 135445723) has the molecular formula C10H14N6Na3O13P3 and a molecular weight of 588.14 g/mol. Its IUPAC name is trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate.

Molecular Properties

• Compound Name: trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate
• PubChem CID: 135445723
• Molecular Formula: C10H14N6Na3O13P3
• Molecular Weight: 588.14 g/mol
• Exact Mass: 587.95
• IUPAC Name: trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate
• SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)([O-])OP(=O)([O-])NP(=O)([O-])O)[C@@H](O)[C@H]2O)c(=O)[nH]1.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H17N6O13P3.3Na/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22;;;/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1
• InChIKey: QGJNRMUNXAROIT-CYCLDIHTSA-K
• XLogP: -13.65
• TPSA: 310.39 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	588.14
LogP ≤ 5	-13.65
H-Bond Donors ≤ 5	6
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 trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate?

The IUPAC name of trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate (CID 135445723) is trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate.

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

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

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

The InChIKey is QGJNRMUNXAROIT-CYCLDIHTSA-K. The full InChI is InChI=1S/C10H17N6O13P3.3Na/c11-10-13-7-4(8(19)14-10)12-2-16(7)9-6(18)5(17)3(28-9)1-27-32(25,26)29-31(23,24)15-30(20,21)22;;;/h2-3,5-6,9,17-18H,1H2,(H,25,26)(H3,11,13,14,19)(H4,15,20,21,22,23,24);;;/q;3*+1/p-3/t3-,5-,6-,9-;;;/m1.../s1.

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

trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate has a molecular weight of 588.14 g/mol, XLogP of -13.65, 8 rotatable bonds, 6 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-[[hydroxy(oxido)phosphoryl]amino]phosphinate is sourced from PubChem (CID 135445723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).