trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

C18H19N6Na3O11P2 — CID 172873673

About trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate

trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (PubChem CID 172873673) has the molecular formula C18H19N6Na3O11P2 and a molecular weight of 626.30 g/mol. Its IUPAC name is trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

Molecular Properties

• Compound Name: trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• PubChem CID: 172873673
• Molecular Formula: C18H19N6Na3O11P2
• Molecular Weight: 626.30 g/mol
• Exact Mass: 626.03
• IUPAC Name: trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate
• SMILES: CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C18H22N6O11P2.3Na/c1-20-10-5-3-2-4-9(10)17(26)34-11-6-13(24-8-21-14-15(24)22-18(19)23-16(14)25)33-12(11)7-32-37(30,31)35-36(27,28)29;;;/h2-5,8,11-13,20H,6-7H2,1H3,(H,30,31)(H2,27,28,29)(H3,19,22,23,25);;;/q;3*+1/p-3/t11-,12+,13+;;;/m0.../s1
• InChIKey: DKMUAXMHCZYLDM-VBLOOCOGSA-K
• XLogP: -10.40
• TPSA: 258.93 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 9
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	626.30
LogP ≤ 5	-10.40
H-Bond Donors ≤ 5	3
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,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The IUPAC name of trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate (CID 172873673) is trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate.

What is the SMILES notation for trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The canonical SMILES for trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is CNc1ccccc1C(=O)O[C@H]1C[C@H](n2cnc3c(=O)[nH]c(N)nc32)O[C@@H]1COP(=O)([O-])OP(=O)([O-])[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

The InChIKey is DKMUAXMHCZYLDM-VBLOOCOGSA-K. The full InChI is InChI=1S/C18H22N6O11P2.3Na/c1-20-10-5-3-2-4-9(10)17(26)34-11-6-13(24-8-21-14-15(24)22-18(19)23-16(14)25)33-12(11)7-32-37(30,31)35-36(27,28)29;;;/h2-5,8,11-13,20H,6-7H2,1H3,(H,30,31)(H2,27,28,29)(H3,19,22,23,25);;;/q;3*+1/p-3/t11-,12+,13+;;;/m0.../s1.

What are the key properties of trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate?

trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate has a molecular weight of 626.30 g/mol, XLogP of -10.40, 9 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[(2R,3S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-[2-(methylamino)benzoyl]oxyoxolan-2-yl]methoxy-oxidophosphoryl] phosphate is sourced from PubChem (CID 172873673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).