Thymidine, P,2a(2)-dideoxy-P-methyl-N-(2-methyl-1-oxopropyl)guanylyl-(3a(2)a5a(2))-, 3a(2)-(2-cyanoethyl methylphosphonate)
Basic information
- CAS
88094-90-0- Standard SMILES
Cc1cn([C@H]2C[C@H](OP(C)(=O)OCCC#N)[C@@H](COP(C)(=O)O[C@H]3C[C@H](n4cnc5c(=O)[nH]c(NC(=O)C(C)C)nc54)O[C@@H]3CO)O2)c(=O)[nH]c1=O- InChIKey
DXLBEADZGAWSCT-XWYZCSFKSA-N- Molecular formula
- C29H40N8O13P2
- Average molar mass
- 770.6 g/mol
- Monoisotopic mass
- 770.21900736
Names & identifiers
- Preferred name
- Thymidine, P,2a(2)-dideoxy-P-methyl-N-(2-methyl-1-oxopropyl)guanylyl-(3a(2)a5a(2))-, 3a(2)-(2-cyanoethyl methylphosphonate)
- IUPAC
- N-[9-[(2R,4S,5R)-4-[[(2R,3S,5R)-3-[2-cyanoethoxy(methyl)phosphoryl]oxy-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methoxy-methylphosphoryl]oxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]-2-methylpropanamide
Names & synonyms
DTXSID30110810988094-90-0Thymidine, P,2a(2)-dideoxy-P-methyl-N-(2-methyl-1-oxopropyl)guanylyl-(3a(2)a5a(2))-, 3a(2)-(2-cyanoethyl methylphosphonate)
Database identifiers
- CAS
88094-90-0- PubChem CID
- 165367374
- DTXSID
DTXSID301108109
Properties
Computed structural properties
- XLogP
- -2.6
- Topological polar surface area
- 271 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 16
- Rotatable bonds
- 15
- Heavy atoms
- 52
- Formal charge
- 0
- Complexity
- 1,630
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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