lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

C11H12LiN2O8P — CID 23695968

About lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate

lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (PubChem CID 23695968) has the molecular formula C11H12LiN2O8P and a molecular weight of 338.14 g/mol. Its IUPAC name is lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

Molecular Properties

• Compound Name: lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• PubChem CID: 23695968
• Molecular Formula: C11H12LiN2O8P
• Molecular Weight: 338.14 g/mol
• Exact Mass: 338.05
• IUPAC Name: lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate
• SMILES: C#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])O)C[C@H]2O)c(=O)[nH]c1=O.[Li+]
• InChI: InChI=1S/C11H13N2O8P.Li/c1-2-6-4-13(11(16)12-9(6)15)10-8(14)3-7(21-10)5-20-22(17,18)19;/h1,4,7-8,10,14H,3,5H2,(H,12,15,16)(H2,17,18,19);/q;+1/p-1/t7-,8+,10+;/m0./s1
• InChIKey: WTEKWAPJXKFAKB-GZJXKWBNSA-M
• XLogP: -5.35
• TPSA: 153.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	338.14
LogP ≤ 5	-5.35
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The IUPAC name of lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate (CID 23695968) is lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate.

What is the SMILES notation for lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The canonical SMILES for lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is C#Cc1cn([C@@H]2O[C@H](COP(=O)([O-])O)C[C@H]2O)c(=O)[nH]c1=O.[Li+].

What is the InChIKey of lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

The InChIKey is WTEKWAPJXKFAKB-GZJXKWBNSA-M. The full InChI is InChI=1S/C11H13N2O8P.Li/c1-2-6-4-13(11(16)12-9(6)15)10-8(14)3-7(21-10)5-20-22(17,18)19;/h1,4,7-8,10,14H,3,5H2,(H,12,15,16)(H2,17,18,19);/q;+1/p-1/t7-,8+,10+;/m0./s1.

What are the key properties of lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate?

lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate has a molecular weight of 338.14 g/mol, XLogP of -5.35, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for lithium [(2S,4R,5R)-5-(5-ethynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxyoxolan-2-yl]methyl hydrogen phosphate is sourced from PubChem (CID 23695968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).