disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate

C13H15N2Na2O11P — CID 127256537

About disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate

disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate (PubChem CID 127256537) has the molecular formula C13H15N2Na2O11P and a molecular weight of 452.22 g/mol. Its IUPAC name is disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate.

Molecular Properties

• Compound Name: disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate
• PubChem CID: 127256537
• Molecular Formula: C13H15N2Na2O11P
• Molecular Weight: 452.22 g/mol
• Exact Mass: 452.02
• IUPAC Name: disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate
• SMILES: CC(=O)c1cn([C@@H]2O[C@H](COP(=O)([O-])CC(=O)[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+]
• InChI: InChI=1S/C13H17N2O11P.2Na/c1-5(16)6-2-15(13(22)14-11(6)21)12-10(20)9(19)7(26-12)3-25-27(23,24)4-8(17)18;;/h2,7,9-10,12,19-20H,3-4H2,1H3,(H,17,18)(H,23,24)(H,14,21,22);;/q;2*+1/p-2/t7-,9-,10+,12-;;/m1../s1
• InChIKey: PETOTLDOOXQFIP-BINYKPOQSA-L
• XLogP: -10.31
• TPSA: 211.11 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 7
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	452.22
LogP ≤ 5	-10.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate?

The IUPAC name of disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate (CID 127256537) is disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate.

What is the SMILES notation for disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate?

The canonical SMILES for disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate is CC(=O)c1cn([C@@H]2O[C@H](COP(=O)([O-])CC(=O)[O-])[C@@H](O)[C@@H]2O)c(=O)[nH]c1=O.[Na+].[Na+].

What is the InChIKey of disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate?

The InChIKey is PETOTLDOOXQFIP-BINYKPOQSA-L. The full InChI is InChI=1S/C13H17N2O11P.2Na/c1-5(16)6-2-15(13(22)14-11(6)21)12-10(20)9(19)7(26-12)3-25-27(23,24)4-8(17)18;;/h2,7,9-10,12,19-20H,3-4H2,1H3,(H,17,18)(H,23,24)(H,14,21,22);;/q;2*+1/p-2/t7-,9-,10+,12-;;/m1../s1.

What are the key properties of disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate?

disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate has a molecular weight of 452.22 g/mol, XLogP of -10.31, 7 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for disodium;2-[[(2R,3S,4S,5R)-5-(5-acetyl-2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-oxidophosphoryl]acetate is sourced from PubChem (CID 127256537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).