disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate

C9H16N3Na2O15P3 — CID 18530282

About disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate

disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate (PubChem CID 18530282) has the molecular formula C9H16N3Na2O15P3 and a molecular weight of 545.14 g/mol. Its IUPAC name is disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate.

Molecular Properties

• Compound Name: disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate
• PubChem CID: 18530282
• Molecular Formula: C9H16N3Na2O15P3
• Molecular Weight: 545.14 g/mol
• Exact Mass: 544.96
• IUPAC Name: disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate
• SMILES: Nc1ccn(C2OC(COP(=O)([O-])OP(=O)(O)OP(=O)([O-])O)C(O)C2O)c(=O)n1.O.[Na+].[Na+]
• InChI: InChI=1S/C9H16N3O14P3.2Na.H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;1H2/q;2*+1;/p-2
• InChIKey: IJMSOWKYYIROGP-UHFFFAOYSA-L
• XLogP: -10.29
• TPSA: 307.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	545.14
LogP ≤ 5	-10.29
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate?

The IUPAC name of disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate (CID 18530282) is disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate.

What is the SMILES notation for disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate?

The canonical SMILES for disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate is Nc1ccn(C2OC(COP(=O)([O-])OP(=O)(O)OP(=O)([O-])O)C(O)C2O)c(=O)n1.O.[Na+].[Na+].

What is the InChIKey of disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate?

The InChIKey is IJMSOWKYYIROGP-UHFFFAOYSA-L. The full InChI is InChI=1S/C9H16N3O14P3.2Na.H2O/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(24-8)3-23-28(19,20)26-29(21,22)25-27(16,17)18;;;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H,21,22)(H2,10,11,15)(H2,16,17,18);;;1H2/q;2*+1;/p-2.

What are the key properties of disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate?

disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate has a molecular weight of 545.14 g/mol, XLogP of -10.29, 8 rotatable bonds, 5 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[[[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate;hydrate is sourced from PubChem (CID 18530282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).