6-Chloroneplanocin
Basic information
- CAS
103232-24-2- Standard SMILES
OCC1=C[C@@H](n2cnc3c(Cl)ncnc32)[C@H](O)[C@@H]1O- InChIKey
QHILTTBFPUOZHJ-VDAHYXPESA-N- Molecular formula
- C11H11ClN4O3
- Average molar mass
- 282.68 g/mol
- Monoisotopic mass
- 282.0519679
Overview
structure given in first source; inhibits RNA synthesis; shows antiproliferative activity against leukemia cells
Names & identifiers
- Preferred name
- 6-Chloroneplanocin
- IUPAC
- (1S,2R,5R)-5-(6-chloropurin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol
- English name
- 6-chloroneplanocin
- Molecular formula
- C11H11ClN4O3
- Molecular weight
- 282.68304
Names & synonyms
6-Chloroneplanocin103232-24-2DTXSID20145705RefChem:104443DTXCID1068196(1S,2R,5R)-5-(6-Chloro-9H-purin-9-yl)-3-(hydroxymethyl)cyclopent-3-ene-1,2-diol3-Cyclopentene-1,2-diol, 5-(6-chloro-9H-purin-9-yl)-3-(hydroxymethyl)-, (1S-(1alpha,2alpha,5beta))-3-Cyclopentene-1,2-diol, 5-(6-chloro-9H-purin-9-yl)-3-(hydroxymethyl)-, [1S-(1α,2α,5β)]- (9CI)
Database identifiers
- CAS
103232-24-2- PubChem CID
- 3035481
- DTXSID
DTXSID20145705
Properties
Computed structural properties
- XLogP
- -0.7
- Topological polar surface area
- 104 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 383
Physicochemical properties
- Boiling point
- 576.6 · 576.6±60.0 °C(Predicted)
- Density
- 1.88 · 1.88±0.1 g/cm3(Predicted)
- pka
- 13.4 · 13.40±0.70(Predicted)
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Related reactions
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Compound notes
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