[3,4,6-Triacetyloxy-5-[[2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoyl]amino]oxan-2-yl]methyl acetate

HCID 337693

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Basic information

CAS: 82219-33-8
Standard SMILES: CC(=O)OCC1OC(OC(C)=O)C(NC(=O)C(NC(=O)N(CCCl)N=O)C(C)O)C(OC(C)=O)C1OC(C)=O
InChIKey: VGHNMOJACADXRY-UHFFFAOYSA-N
Molecular formula: C21H31ClN4O13
Average molar mass: 582.9 g/mol
Monoisotopic mass: 582.1576148

Names & identifiers

Preferred name: [3,4,6-Triacetyloxy-5-[[2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoyl]amino]oxan-2-yl]methyl acetate
IUPAC: [3,4,6-triacetyloxy-5-[[2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoyl]amino]oxan-2-yl]methyl acetate

Names & synonyms

82219-33-8NSC356559[3,4,6-triacetyloxy-5-[[2-[[2-chloroethyl(nitroso)carbamoyl]amino]-3-hydroxybutanoyl]amino]oxan-2-yl]methyl acetateDTXSID60320236NSC-3565591,3,4,6-Tetra-O-acetyl-2-({N-[(2-chloroethyl)(nitroso)carbamoyl]threonyl}amino)-2-deoxyhexopyranose

Database identifiers

CAS: 82219-33-8
PubChem CID: 337693
DTXSID: DTXSID60320236

Properties

Computed structural properties

XLogP: -0.3
Topological polar surface area: 226 Å²
Hydrogen bond donors: 3
Hydrogen bond acceptors: 14
Rotatable bonds: 15
Heavy atoms: 39
Formal charge: 0
Complexity: 936

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