[(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate

C21H34N4O12 — CID 24970026

About [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate

[(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate (PubChem CID 24970026) has the molecular formula C21H34N4O12 and a molecular weight of 534.52 g/mol. Its IUPAC name is [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate.

Molecular Properties

• Compound Name: [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate
• PubChem CID: 24970026
• Molecular Formula: C21H34N4O12
• Molecular Weight: 534.52 g/mol
• Exact Mass: 534.22
• IUPAC Name: [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate
• SMILES: NC(=O)c1ncn(C2OC(COC(=O)CCCCCCOC3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)n1
• InChI: InChI=1S/C21H34N4O12/c22-18(33)19-23-9-25(24-19)20-16(31)14(29)11(36-20)8-35-12(27)5-3-1-2-4-6-34-21-17(32)15(30)13(28)10(7-26)37-21/h9-11,13-17,20-21,26,28-32H,1-8H2,(H2,22,33)/t10?,11?,13?,14-,15?,16-,17?,20?,21?/m1/s1
• InChIKey: UEZYLFJGTULANM-LBMSEGHHSA-N
• XLogP: -3.69
• TPSA: 249.17 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	534.52
LogP ≤ 5	-3.69
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	15

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate?

The IUPAC name of [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate (CID 24970026) is [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate.

What is the SMILES notation for [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate?

The canonical SMILES for [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate is NC(=O)c1ncn(C2OC(COC(=O)CCCCCCOC3OC(CO)C(O)C(O)C3O)[C@@H](O)[C@H]2O)n1.

What is the InChIKey of [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate?

The InChIKey is UEZYLFJGTULANM-LBMSEGHHSA-N. The full InChI is InChI=1S/C21H34N4O12/c22-18(33)19-23-9-25(24-19)20-16(31)14(29)11(36-20)8-35-12(27)5-3-1-2-4-6-34-21-17(32)15(30)13(28)10(7-26)37-21/h9-11,13-17,20-21,26,28-32H,1-8H2,(H2,22,33)/t10?,11?,13?,14-,15?,16-,17?,20?,21?/m1/s1.

What are the key properties of [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate?

[(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate has a molecular weight of 534.52 g/mol, XLogP of -3.69, 13 rotatable bonds, 7 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for [(3S,4R)-5-(3-carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 7-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyheptanoate is sourced from PubChem (CID 24970026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).