sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate

C13H12N3NaO8 — CID 101385788

About sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate

sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate (PubChem CID 101385788) has the molecular formula C13H12N3NaO8 and a molecular weight of 361.24 g/mol. Its IUPAC name is sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate.

Molecular Properties

• Compound Name: sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
• PubChem CID: 101385788
• Molecular Formula: C13H12N3NaO8
• Molecular Weight: 361.24 g/mol
• Exact Mass: 361.05
• IUPAC Name: sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate
• SMILES: O=c1c(O)c(NC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)c1=O.[Na+]
• InChI: InChI=1S/C13H13N3O8.Na/c17-5-1-2-16(13(23)15-5)12-11(22)7(18)4(24-12)3-14-6-8(19)10(21)9(6)20;/h1-2,4,7,11-12,14,18-19,22H,3H2,(H,15,17,23);/q;+1/p-1/t4-,7-,11-,12-;/m1./s1
• InChIKey: RZPWKLMHLMXGGO-AJQXAYQBSA-M
• XLogP: -6.65
• TPSA: 174.04 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 11
• Rotatable Bonds: 4
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	361.24
LogP ≤ 5	-6.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?

The IUPAC name of sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate (CID 101385788) is sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate.

What is the SMILES notation for sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?

The canonical SMILES for sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate is O=c1c(O)c(NC[C@H]2O[C@@H](n3ccc([O-])nc3=O)[C@H](O)[C@@H]2O)c1=O.[Na+].

What is the InChIKey of sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?

The InChIKey is RZPWKLMHLMXGGO-AJQXAYQBSA-M. The full InChI is InChI=1S/C13H13N3O8.Na/c17-5-1-2-16(13(23)15-5)12-11(22)7(18)4(24-12)3-14-6-8(19)10(21)9(6)20;/h1-2,4,7,11-12,14,18-19,22H,3H2,(H,15,17,23);/q;+1/p-1/t4-,7-,11-,12-;/m1./s1.

What are the key properties of sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate?

sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate has a molecular weight of 361.24 g/mol, XLogP of -6.65, 4 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for sodium 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[[(2-hydroxy-3,4-dioxocyclobuten-1-yl)amino]methyl]oxolan-2-yl]-2-oxopyrimidin-4-olate is sourced from PubChem (CID 101385788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).