Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)-

HCID 100862

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Basic information

CAS: 58845-59-3
Standard SMILES: CC(=O)O[C@@H]1[C@@H](OC(C)=O)[C@H](OC(C)=O)CO[C@H]1NC(=O)N(CCCl)N=O
InChIKey: QMJJEUBKQJZIGH-YVECIDJPSA-N
Molecular formula: C14H20ClN3O9
Average molar mass: 409.77 g/mol
Monoisotopic mass: 409.0888069

Names & identifiers

Preferred name: Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)-
IUPAC: [(3R,4S,5R,6R)-4,5-diacetyloxy-6-[[2-chloroethyl(nitroso)carbamoyl]amino]oxan-3-yl] acetate

Names & synonyms

Urea, N-(2-chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)-RefChem:1100828X-PcnuICIG 1164NSC 245431N-(2-Chloroethyl)-N-nitroso-N'-(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)urea58845-59-3CHEMBL2311097SCHEMBL11507417QMJJEUBKQJZIGH-YVECIDJPSA-N1-(2-chloroethyl)-1-nitroso-3-(2,3,4-tri-O-acetyl-beta-D-xylopyranosyl)urea

Database identifiers

CAS: 58845-59-3
PubChem CID: 100862
ChEMBL: CHEMBL2311097

Properties

Computed structural properties

XLogP: 1.1
Topological polar surface area: 150 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 10
Rotatable bonds: 9
Heavy atoms: 27
Formal charge: 0
Complexity: 588

Experimental & physicochemical properties

LogP1.05

Related reactions

2 records

New reaction record

HRID 1448529As productuspto-grants-1979_12

HRID 2083782As productuspto-grants-1978_04

Compound notes

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