[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

C14H18N4O8 — CID 3080793

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)14(26-9)18-5-16-13(17-18)12(15)22/h5,9-11,14H,4H2,1-3H3,(H2,15,22)/t9-,10-,11-,14-/m1/s1
InChIKeyXVXXBJKZJDPHAU-ZHSDAYTOSA-N
MW370.32 g/mol
LogP-1.30
Rot. Bonds6

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate (PubChem CID 3080793) has the molecular formula C14H18N4O8 and a molecular weight of 370.32 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
PubChem CID3080793
Molecular FormulaC14H18N4O8
Molecular Weight370.32 g/mol
Exact Mass370.11
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)14(26-9)18-5-16-13(17-18)12(15)22/h5,9-11,14H,4H2,1-3H3,(H2,15,22)/t9-,10-,11-,14-/m1/s1
InChIKeyXVXXBJKZJDPHAU-ZHSDAYTOSA-N
XLogP-1.30
TPSA161.93 Ų
H-Bond Donors1
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500370.32
LogP ≤ 5-1.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}

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Related Compounds

Ribavirin
CID 37542
1-Pentofuranosyl-1H-1,2,4-triazole-3-carboxamide
CID 5064
Levovirin
CID 460516
Ribamide
CID 53384927
1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 40629571
Levovirin valinate hydrochloride
CID 10249157
Methyl 1-(2,3,5-tri-O-acetyl-beta-D-ribofuranosyl)-1H-1,2,4-triazole-3-carboxylate
CID 10150551
[5-(3-Carbamoyl-1,2,4-triazol-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl 2,2-dimethylpropanoate
CID 2962711
3'-Deoxyribavirin
CID 452722
1-[(2R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide
CID 6713992
1-[(2R,3S,4R,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 9794820
1-[(2S,4R,5S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide
CID 10489511

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate (CID 3080793) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc(C(N)=O)n2)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?
The InChIKey is XVXXBJKZJDPHAU-ZHSDAYTOSA-N. The full InChI is InChI=1S/C14H18N4O8/c1-6(19)23-4-9-10(24-7(2)20)11(25-8(3)21)14(26-9)18-5-16-13(17-18)12(15)22/h5,9-11,14H,4H2,1-3H3,(H2,15,22)/t9-,10-,11-,14-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate has a molecular weight of 370.32 g/mol, XLogP of -1.30, 6 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(3-carbamoyl-1,2,4-triazol-1-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 3080793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).