disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate

C10H13N4Na2O15P3 — CID 171376374

About disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate

disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate (PubChem CID 171376374) has the molecular formula C10H13N4Na2O15P3 and a molecular weight of 568.13 g/mol. Its IUPAC name is disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate.

Molecular Properties

• Compound Name: disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate
• PubChem CID: 171376374
• Molecular Formula: C10H13N4Na2O15P3
• Molecular Weight: 568.13 g/mol
• Exact Mass: 567.94
• IUPAC Name: disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate
• SMILES: O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c([O-])nc([O-])nc32)C(O)C1O.[Na+].[Na+]
• InChI: InChI=1S/C10H15N4O15P3.2Na/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18);;/q;2*+1/p-2
• InChIKey: VAVBVQQGSPMFDU-UHFFFAOYSA-L
• XLogP: -9.06
• TPSA: 299.23 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 8
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	568.13
LogP ≤ 5	-9.06
H-Bond Donors ≤ 5	6
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;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate?

The IUPAC name of disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate (CID 171376374) is disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate.

What is the SMILES notation for disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate?

The canonical SMILES for disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate is O=P(O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c([O-])nc([O-])nc32)C(O)C1O.[Na+].[Na+].

What is the InChIKey of disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate?

The InChIKey is VAVBVQQGSPMFDU-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H15N4O15P3.2Na/c15-5-3(1-26-31(22,23)29-32(24,25)28-30(19,20)21)27-9(6(5)16)14-2-11-4-7(14)12-10(18)13-8(4)17;;/h2-3,5-6,9,15-16H,1H2,(H,22,23)(H,24,25)(H2,19,20,21)(H2,12,13,17,18);;/q;2*+1/p-2.

What are the key properties of disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate?

disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate has a molecular weight of 568.13 g/mol, XLogP of -9.06, 8 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;9-[3,4-dihydroxy-5-[[hydroxy-[hydroxy(phosphonooxy)phosphoryl]oxyphosphoryl]oxymethyl]oxolan-2-yl]purine-2,6-diolate is sourced from PubChem (CID 171376374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).