trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate

C11H15N5Na3O15P3-6 — CID 170453417

About trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate

trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate (PubChem CID 170453417) has the molecular formula C11H15N5Na3O15P3-6 and a molecular weight of 619.15 g/mol. Its IUPAC name is trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate.

Molecular Properties

• Compound Name: trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate
• PubChem CID: 170453417
• Molecular Formula: C11H15N5Na3O15P3-6
• Molecular Weight: 619.15 g/mol
• Exact Mass: 618.95
• IUPAC Name: trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate
• SMILES: COC1C(O)C(C)OC1n1cnc2c(N)ncnc21.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Na+].[Na+].[Na+]
• InChI: InChI=1S/C11H15N5O3.3Na.3H3O4P/c1-5-7(17)8(18-2)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16;;;;3*1-5(2,3)4/h3-5,7-8,11,17H,1-2H3,(H2,12,13,14);;;;3*(H3,1,2,3,4)/q;3*+1;;;/p-9
• InChIKey: HLKMYYIAORUKKZ-UHFFFAOYSA-E
• XLogP: -17.76
• TPSA: 367.06 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 20
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	619.15
LogP ≤ 5	-17.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate?

The IUPAC name of trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate (CID 170453417) is trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate.

What is the SMILES notation for trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate?

The canonical SMILES for trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate is COC1C(O)C(C)OC1n1cnc2c(N)ncnc21.O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].O=P([O-])([O-])[O-].[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate?

The InChIKey is HLKMYYIAORUKKZ-UHFFFAOYSA-E. The full InChI is InChI=1S/C11H15N5O3.3Na.3H3O4P/c1-5-7(17)8(18-2)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16;;;;3*1-5(2,3)4/h3-5,7-8,11,17H,1-2H3,(H2,12,13,14);;;;3*(H3,1,2,3,4)/q;3*+1;;;/p-9.

What are the key properties of trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate?

trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate has a molecular weight of 619.15 g/mol, XLogP of -17.76, 2 rotatable bonds, 2 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;5-(6-aminopurin-9-yl)-4-methoxy-2-methyloxolan-3-ol;triphosphate is sourced from PubChem (CID 170453417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).