trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate

C10H14N4Na3O15P3 — CID 73449427

About trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate

trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate (PubChem CID 73449427) has the molecular formula C10H14N4Na3O15P3 and a molecular weight of 592.13 g/mol. Its IUPAC name is trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate.

Molecular Properties

• Compound Name: trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
• PubChem CID: 73449427
• Molecular Formula: C10H14N4Na3O15P3
• Molecular Weight: 592.13 g/mol
• Exact Mass: 591.94
• IUPAC Name: trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate
• SMILES: O.O=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)C1O.[Na+].[Na+].[Na+]
• InChI: InChI=1S/C10H15N4O14P3.3Na.H2O/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;;/h2-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H2,18,19,20);;;;1H2/q;3*+1;/p-3
• InChIKey: RRQWZTBDBFKWPG-UHFFFAOYSA-K
• XLogP: -14.25
• TPSA: 306.89 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.13
LogP ≤ 5	-14.25
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;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate?

The IUPAC name of trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate (CID 73449427) is trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate.

What is the SMILES notation for trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate?

The canonical SMILES for trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate is O.O=C1N=CN=C2C1N=CN2C1OC(COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])O)C(O)C1O.[Na+].[Na+].[Na+].

What is the InChIKey of trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate?

The InChIKey is RRQWZTBDBFKWPG-UHFFFAOYSA-K. The full InChI is InChI=1S/C10H15N4O14P3.3Na.H2O/c15-6-4(1-25-30(21,22)28-31(23,24)27-29(18,19)20)26-10(7(6)16)14-3-13-5-8(14)11-2-12-9(5)17;;;;/h2-7,10,15-16H,1H2,(H,21,22)(H,23,24)(H2,18,19,20);;;;1H2/q;3*+1;/p-3.

What are the key properties of trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate?

trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate has a molecular weight of 592.13 g/mol, XLogP of -14.25, 8 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for trisodium;[[[3,4-dihydroxy-5-(6-oxo-5H-purin-9-yl)oxolan-2-yl]methoxy-oxidophosphoryl]oxy-oxidophosphoryl] hydrogen phosphate;hydrate is sourced from PubChem (CID 73449427), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).