N-(2-Chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-I2-D-glucopyranosyl)urea

HCID 99591

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Basic information

CAS: 42936-80-1
Standard SMILES: CC(=O)OC[C@H]1O[C@@H](NC(=O)N(CCCl)N=O)[C@H](OC(C)=O)[C@@H](OC(C)=O)[C@@H]1OC(C)=O
InChIKey: AOUKENUMKWIYHM-IBEHDNSVSA-N
Molecular formula: C17H24ClN3O11
Average molar mass: 481.8 g/mol
Monoisotopic mass: 481.1099363

Names & identifiers

Preferred name: N-(2-Chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-I2-D-glucopyranosyl)urea
IUPAC: [(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-2-yl]methyl acetate

Names & synonyms

F94BGH9YMT42936-80-1Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)-NSC-245432RefChem:1091022N-(2-Chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-I2-D-glucopyranosyl)ureaNSC 245432BRN 1414374SCHEMBL11507566Urea, N-(2-chloroethyl)-N-nitroso-N'-(tetra-O-acetyl-beta-D-glucopyranosyl)-1-(2-Chloroethyl)-1-nitroso-3-(2,3,4,6-tetra-O-acetyl-D-glucopyranos-1-yl)ureaUrea, 1-(2-chloroethyl)-1-nitroso-3-(2,3,4,6-tetra-O-acetyl-D-glucopyranos-1-yl)-

Show more names

3-(Tetra-O-acetylglucopyranose-2-yl)-1-(2-chloroethyl)-1-nitrosoureaN-(2-Chloroethyl)-N-nitroso-N'-(2,3,4,6-tetra-O-acetyl-beta-D-glucopyranosyl)urea[(2R,3R,4S,5R,6R)-3,4,5-triacetoxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]tetrahydropyran-2-yl]methyl acetate

Database identifiers

CAS: 42936-80-1
PubChem CID: 99591
UNII: F94BGH9YMT

Properties

Computed structural properties

XLogP: 0.8
Topological polar surface area: 176 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 12
Rotatable bonds: 12
Heavy atoms: 32
Formal charge: 0
Complexity: 735

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