Basic information
- Standard SMILES
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(=O)NCCC(=O)NCCSC(=O)C=Cc1ccc(O)cc1- InChIKey
DMZOKBALNZWDKI-UHFFFAOYSA-N- Molecular formula
- C30H42N7O18P3S
- Average molar mass
- 913.7 g/mol
- Monoisotopic mass
- 913.15198968
Names & identifiers
- Preferred name
- S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(4-hydroxyphenyl)prop-2-enethioate
- IUPAC
- S-[2-[3-[[4-[[[5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-2-hydroxy-3,3-dimethylbutanoyl]amino]propanoylamino]ethyl] 3-(4-hydroxyphenyl)prop-2-enethioate
Names & synonyms
[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-2-[[hydroxy-[hydroxy-[3-hydroxy-3-[2-[2-[(E)-3-(4-hydroxyphenyl)prop-2-enoyl]sulfanylethylcarbamoyl]ethylcarbamoyl]-2,2-dimethyl-propoxy]phosphoryl]oxy-phosphoryl]oxymethyl]oxolan-3-yl]oxyphosphonic acid
Database identifiers
- PubChem CID
- 324
Properties
Computed structural properties
- XLogP
- -3.9
- Topological polar surface area
- 409 Ų
- Hydrogen bond donors
- 10
- Hydrogen bond acceptors
- 23
- Rotatable bonds
- 22
- Heavy atoms
- 59
- Formal charge
- 0
- Complexity
- 1,620
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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