(6-(Hydroxymethyl)-1,4-dioxan-2-yl)-5-chlorocytosine

HCID 453166

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Basic information

CAS: 132062-65-8
Standard SMILES: Nc1nc(=O)n([C@H]2COC[C@@H](CO)O2)cc1Cl
InChIKey: NECOFHARDBKDLT-IYSWYEEDSA-N
Molecular formula: C9H12ClN3O4
Average molar mass: 261.66 g/mol
Monoisotopic mass: 261.0516336

Names & identifiers

Preferred name: (6-(Hydroxymethyl)-1,4-dioxan-2-yl)-5-chlorocytosine
IUPAC: 4-amino-5-chloro-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidin-2-one

Names & synonyms

132062-65-86-OHMe-1,4-dOX-ClC(6-(Hydroxymethyl)-1,4-dioxan-2-yl)-5-chlorocytosine4-Amino-5-chloro-1-((2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl)pyrimidin-2(1H)-one2(1H)-Pyrimidinone, 4-amino-5-chloro-1-(6-(hydroxymethyl)-1,4-dioxan-2-yl)-, (2R-cis)-2(1H)-Pyrimidinone, 4-amino-5-chloro-1-[6-(hydroxymethyl)-1,4-dioxan-2-yl]-, (2R-cis)-4-Amino-5-chloro-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidin-2(1H)-one4-amino-5-chloro-1-[(2R,6R)-6-(hydroxymethyl)-1,4-dioxan-2-yl]pyrimidin-2-oneDTXSID70157338

Database identifiers

CAS: 132062-65-8
PubChem CID: 453166
DTXSID: DTXSID70157338

Properties

Computed structural properties

XLogP: -1.4
Topological polar surface area: 97.4 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 4
Rotatable bonds: 2
Heavy atoms: 17
Formal charge: 0
Complexity: 384

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