disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate

C14H15N4Na2O11P — CID 175302650

About disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate

disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate (PubChem CID 175302650) has the molecular formula C14H15N4Na2O11P and a molecular weight of 492.25 g/mol. Its IUPAC name is disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate.

Molecular Properties

• Compound Name: disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate
• PubChem CID: 175302650
• Molecular Formula: C14H15N4Na2O11P
• Molecular Weight: 492.25 g/mol
• Exact Mass: 492.03
• IUPAC Name: disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate
• SMILES: O=C(CCC(=O)OP(=O)([O-])[O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.[Na+].[Na+]
• InChI: InChI=1S/C14H17N4O11P.2Na/c19-7(1-2-8(20)29-30(24,25)26)27-3-6-10(21)11(22)14(28-6)18-5-17-9-12(18)15-4-16-13(9)23;;/h4-6,10-11,14,21-22H,1-3H2,(H,15,16,23)(H2,24,25,26);;/q;2*+1/p-2/t6-,10-,11-,14-;;/m1../s1
• InChIKey: GXNAIXMQLULVMT-QJGLRIEYSA-L
• XLogP: -9.56
• TPSA: 229.05 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	492.25
LogP ≤ 5	-9.56
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate?

The IUPAC name of disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate (CID 175302650) is disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate.

What is the SMILES notation for disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate?

The canonical SMILES for disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate is O=C(CCC(=O)OP(=O)([O-])[O-])OC[C@H]1O[C@@H](n2cnc3c(=O)[nH]cnc32)[C@H](O)[C@@H]1O.[Na+].[Na+].

What is the InChIKey of disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate?

The InChIKey is GXNAIXMQLULVMT-QJGLRIEYSA-L. The full InChI is InChI=1S/C14H17N4O11P.2Na/c19-7(1-2-8(20)29-30(24,25)26)27-3-6-10(21)11(22)14(28-6)18-5-17-9-12(18)15-4-16-13(9)23;;/h4-6,10-11,14,21-22H,1-3H2,(H,15,16,23)(H2,24,25,26);;/q;2*+1/p-2/t6-,10-,11-,14-;;/m1../s1.

What are the key properties of disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate?

disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate has a molecular weight of 492.25 g/mol, XLogP of -9.56, 7 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;[4-[[(2R,3S,4R,5R)-3,4-dihydroxy-5-(6-oxo-1H-purin-9-yl)oxolan-2-yl]methoxy]-4-oxobutanoyl] phosphate is sourced from PubChem (CID 175302650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).