Basic information
- CAS
71459-57-9- Standard SMILES
COc1ccc(C(OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(NC(=O)C(C)C)nc43)C[C@@H]2OP(=O)(OC[C@H]2O[C@@H](n3cc(C)c(=O)[nH]c3=O)C[C@@H]2OC(=O)c2ccccc2)Oc2ccc(Cl)cc2)(c2ccccc2)c2ccc(OC)cc2)cc1- InChIKey
FNBPOQKGKNKUSF-WFBJSKESSA-N- Molecular formula
- C58H57ClN7O15P
- Average molar mass
- 1,158.5 g/mol
- Monoisotopic mass
- 1,157.3338788
Names & identifiers
- Preferred name
- Einecs 275-466-3
- IUPAC
- [(2R,3S,5R)-2-[[[(2R,3S,5R)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]-5-[2-(2-methylpropanoylamino)-6-oxo-1H-purin-9-yl]oxolan-3-yl]oxy-(4-chlorophenoxy)phosphoryl]oxymethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-3-yl] benzoate
Names & synonyms
EINECS 275-466-371459-57-93'-O-Benzoyl-P-(4-chlorophenyl)thymidylyl-(5'.3')-5'-O-(bis(4-methoxyphenyl)phenylmethyl)-2'-deoxy-N-(2-methyl-1-oxopropyl)guanosineDTXSID901102054Thymidine, 5a(2)-O-[bis(4-methoxyphenyl)phenylmethyl]-P-(4-chlorophenyl)-2a(2)-deoxy-N-(2-methyl-1-oxopropyl)guanylyl-(3a(2)a5a(2))-, 3a(2)-benzoate
Database identifiers
- CAS
71459-57-9- PubChem CID
- 136144530
- DTXSID
DTXSID901102054- EC Number
- 275-466-3
- Nikkaji
- J295.019G
Properties
Computed structural properties
- XLogP
- 7.7
- Topological polar surface area
- 255 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 17
- Rotatable bonds
- 22
- Heavy atoms
- 82
- Formal charge
- 0
- Complexity
- 2,330
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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