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Basic information
- Standard SMILES
Nc1nc(SCc2ccc([N+](=O)[O-])cc2)nc2c1ncn2C1OC(COP(=O)(O)O)C(O)C1O- InChIKey
PEOVXWAHIDXYLT-UHFFFAOYSA-N- Molecular formula
- C17H19N6O9PS
- Average molar mass
- 514.4 g/mol
- Monoisotopic mass
- 514.06718438
Names & identifiers
- Preferred name
- [5-[6-Amino-2-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
- IUPAC
- [5-[6-amino-2-[(4-nitrophenyl)methylsulfanyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate
Names & synonyms
NSC652622CHEMBL2000183NSC-652622NCI60_018434
Database identifiers
- PubChem CID
- 374643
- ChEMBL
CHEMBL2000183
Properties
Computed structural propertiesFilling in
- XLogP
- -1.4
- Topological polar surface area
- 257 Ų
- Hydrogen bond donors
- 5
- Hydrogen bond acceptors
- 14
- Rotatable bonds
- 7
- Heavy atoms
- 34
- Formal charge
- 0
- Complexity
- 768
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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