1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea

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Basic information

CAS: 90642-35-6
Standard SMILES: CN(N=O)C(=O)NCCSc1ncnc2nc[nH]c12
InChIKey: KNBAVCNFOCPHPD-UHFFFAOYSA-N
Molecular formula: C9H11N7O2S
Average molar mass: 281.3 g/mol
Monoisotopic mass: 281.06949379

Names & identifiers

Preferred name: 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea
IUPAC: 1-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]urea

Names & synonyms

90642-35-61-methyl-1-nitroso-3-[2-(7H-purin-6-ylsulfanyl)ethyl]ureaDTXSID40335121Urea, 1-methyl-1-nitroso-3-[2-(9H-purine-6-ylthio)ethyl]-NSC409293NSC-409293Urea, 1-methyl-1-nitroso-3-[2-(purin-6-ylthio)ethyl]-Urea, N-methyl-N-nitroso-N'-[2-(1H-purin-6-ylthio)ethyl]-N-Methyl-N-nitroso-N'-{2-[(7H-purin-6-yl)sulfanyl]ethyl}urea

Database identifiers

CAS: 90642-35-6
PubChem CID: 522954
DTXSID: DTXSID40335121

Properties

Computed structural properties

XLogP: 0.5
Topological polar surface area: 142 Å²
Hydrogen bond donors: 2
Hydrogen bond acceptors: 7
Rotatable bonds: 4
Heavy atoms: 19
Formal charge: 0
Complexity: 332

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Compound notes

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