dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

C8H11Li2N4O8P — CID 57369811

About dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate

dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (PubChem CID 57369811) has the molecular formula C8H11Li2N4O8P and a molecular weight of 336.05 g/mol. Its IUPAC name is dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

Molecular Properties

• Compound Name: dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• PubChem CID: 57369811
• Molecular Formula: C8H11Li2N4O8P
• Molecular Weight: 336.05 g/mol
• Exact Mass: 336.06
• IUPAC Name: dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate
• SMILES: NC(=O)c1ncn(C2OC(COP(=O)([O-])[O-])C(O)C2O)n1.[Li+].[Li+]
• InChI: InChI=1S/C8H13N4O8P.2Li/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18;;/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18);;/q;2*+1/p-2
• InChIKey: SIMMZIYZANJRNU-UHFFFAOYSA-L
• XLogP: -10.15
• TPSA: 195.91 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 23
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	336.05
LogP ≤ 5	-10.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The IUPAC name of dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate (CID 57369811) is dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate.

What is the SMILES notation for dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The canonical SMILES for dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is NC(=O)c1ncn(C2OC(COP(=O)([O-])[O-])C(O)C2O)n1.[Li+].[Li+].

What is the InChIKey of dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

The InChIKey is SIMMZIYZANJRNU-UHFFFAOYSA-L. The full InChI is InChI=1S/C8H13N4O8P.2Li/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(20-8)1-19-21(16,17)18;;/h2-5,8,13-14H,1H2,(H2,9,15)(H2,16,17,18);;/q;2*+1/p-2.

What are the key properties of dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate?

dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate has a molecular weight of 336.05 g/mol, XLogP of -10.15, 5 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for dilithium;[5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphate is sourced from PubChem (CID 57369811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).