3-Hydroxy-2-{1-[6-(methylsulfanyl)-9h-purin-9-yl]-2-oxoethoxy}propanal

HCID 286014

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Basic information

CAS: 80135-06-4
Standard SMILES: CSc1ncnc2c1ncn2C(C=O)OC(C=O)CO
InChIKey: DPDHTGXPUMRLBA-UHFFFAOYSA-N
Molecular formula: C11H12N4O4S
Average molar mass: 296.3 g/mol
Monoisotopic mass: 296.05792605

Names & identifiers

Preferred name: 3-Hydroxy-2-{1-[6-(methylsulfanyl)-9h-purin-9-yl]-2-oxoethoxy}propanal
IUPAC: 3-hydroxy-2-[1-(6-methylsulfanylpurin-9-yl)-2-oxoethoxy]propanal

Names & synonyms

80135-06-43-hydroxy-2-(1-(6-(methylthio)-9H-purin-9-yl)-2-oxoethoxy)propanal3-hydroxy-2-{1-[6-(methylsulfanyl)-9h-purin-9-yl]-2-oxoethoxy}propanalNSC143688DTXSID001000988NSC-143688DS-0011573-hydroxy-2-[1-(6-methylsulfanylpurin-9-yl)-2-oxo-ethoxy]propanal

Database identifiers

CAS: 80135-06-4
PubChem CID: 286014
DTXSID: DTXSID001000988

Properties

Computed structural properties

XLogP: -0.6
Topological polar surface area: 133 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 8
Rotatable bonds: 7
Heavy atoms: 20
Formal charge: 0
Complexity: 348

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