Methyl 4-[4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl]sulfanylbenzoate
Basic information
- CAS
74163-02-3- Standard SMILES
COC(=O)c1ccc(SCCC(=O)CNc2nc(N)nc(N)c2[N+](=O)[O-])cc1- InChIKey
WBUIUKSSHSEQPZ-UHFFFAOYSA-N- Molecular formula
- C16H18N6O5S
- Average molar mass
- 406.4 g/mol
- Monoisotopic mass
- 406.10593887
Names & identifiers
- Preferred name
- Methyl 4-[4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl]sulfanylbenzoate
- IUPAC
- methyl 4-[4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl]sulfanylbenzoate
Names & synonyms
74163-02-3NSC319974methyl 4-[4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl]sulfanylbenzoateDTXSID20317728NSC-319974Methyl 4-({4-[(2,6-diamino-5-nitropyrimidin-4-yl)amino]-3-oxobutyl}sulfanyl)benzoate
Database identifiers
- CAS
74163-02-3- PubChem CID
- 330729
- DTXSID
DTXSID20317728
Properties
Computed structural properties
- XLogP
- 2.5
- Topological polar surface area
- 204 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 11
- Rotatable bonds
- 9
- Heavy atoms
- 28
- Formal charge
- 0
- Complexity
- 554
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Related reactions
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Compound notes
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