1-Methyl-3-{2-[6-(methylsulfanyl)-9h-purin-9-yl]ethyl}-1-nitrosourea

HCID 253993

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Basic information

CAS: 90973-60-7
Standard SMILES: CSc1ncnc2c1ncn2CCNC(=O)N(C)N=O
InChIKey: COXMGDIDQKFZAG-UHFFFAOYSA-N
Molecular formula: C10H13N7O2S
Average molar mass: 295.32 g/mol
Monoisotopic mass: 295.08514386

Names & identifiers

Preferred name: 1-Methyl-3-{2-[6-(methylsulfanyl)-9h-purin-9-yl]ethyl}-1-nitrosourea
IUPAC: 1-methyl-3-[2-(6-methylsulfanylpurin-9-yl)ethyl]-1-nitrosourea

Names & synonyms

90973-60-71-methyl-3-{2-[6-(methylsulfanyl)-9h-purin-9-yl]ethyl}-1-nitrosoureaNSC77591DTXSID90291728NSC-77591N-Methyl-N'-{2-[6-(methylsulfanyl)-9H-purin-9-yl]ethyl}-N-nitrosourea

Database identifiers

CAS: 90973-60-7
PubChem CID: 253993
DTXSID: DTXSID90291728

Properties

Computed structural properties

XLogP: 0.4
Topological polar surface area: 131 Å²
Hydrogen bond donors: 1
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 20
Formal charge: 0
Complexity: 358

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