Rutin-N-mustard
Basic information
- CAS
85625-48-5- Standard SMILES
C[C@@H]1O[C@@H](OC[C@H]2O[C@@H](Oc3c(-c4ccc(O)c(O)c4)oc4cc(O)c(CN(CCCl)CCCl)c(O)c4c3=O)[C@H](O)[C@@H](O)[C@@H]2O)[C@H](O)[C@H](O)[C@H]1O- InChIKey
MNEBOSCQWPEFPT-JRXLSPJQSA-N- Molecular formula
- C32H39Cl2NO16
- Average molar mass
- 764.6 g/mol
- Monoisotopic mass
- 763.1645895
Names & identifiers
- Preferred name
- Rutin-N-mustard
- IUPAC
- 6-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-one
- English name
- rutin-N-mustard
- Molecular formula
- C32H39Cl2NO16
- Molecular weight
- 0
Names & synonyms
Rutin-N-mustard85625-48-5DTXSID202348654H-1-Benzopyran-4-one, 6(or 8)-((bis(2-chloroethyl)amino)methyl)-3-((6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranosyl)oxy)-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-RefChem:180380DTXCID501573566-[bis(2-chloroethyl)aminomethyl]-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-3-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-[[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxymethyl]oxan-2-yl]oxychromen-4-oneCHEMBL4495196-{[Bis(2-chloroethyl)amino]methyl}-2-(3,4-dihydroxyphenyl)-5,7-dihydroxy-4-oxo-4H-1-benzopyran-3-yl 6-O-(6-deoxy-alpha-L-mannopyranosyl)-beta-D-glucopyranoside
Database identifiers
- CAS
85625-48-5- PubChem CID
- 5489345
- DTXSID
DTXSID20234865- ChEMBL
CHEMBL449519
Properties
Computed structural properties
- XLogP
- -0.3
- Topological polar surface area
- 269 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 12
- Heavy atoms
- 51
- Formal charge
- 0
- Complexity
- 1,200
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Related reactions
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Compound notes
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