[2,2-Dimethyl-4-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

HCID 5111790

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Basic information

CAS: 20757-66-8
Standard SMILES: CC(=O)OCC1OC(n2ncc(=S)[nH]c2=O)C2OC(C)(C)OC12
InChIKey: XVXFZTSUHOUURY-UHFFFAOYSA-N
Molecular formula: C13H17N3O6S
Average molar mass: 343.36 g/mol
Monoisotopic mass: 343.08380644

Names & identifiers

Preferred name: [2,2-Dimethyl-4-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate
IUPAC: [2,2-dimethyl-4-(3-oxo-5-sulfanylidene-1,2,4-triazin-2-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl acetate

Names & synonyms

20757-66-8NSC283421DTXSID70408453NSC-2834212-[5-O-Acetyl-2,3-O-(1-methylethylidene)pentofuranosyl]-5-sulfanylidene-4,5-dihydro-1,2,4-triazin-3(2H)-one

Database identifiers

CAS: 20757-66-8
PubChem CID: 5111790
DTXSID: DTXSID70408453

Properties

Computed structural properties

XLogP: -0.1
Topological polar surface area: 131 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 4
Heavy atoms: 23
Formal charge: 0
Complexity: 580

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