Deoxy-(thymidylyl-adenylyl-adenylyl-thymidylic acid)
Basic information
- CAS
80460-62-4- Standard SMILES
Cc1cn([C@H]2C[C@H](OP(=O)(O)O)[C@@H](CC(C[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3OP(=O)(O)O)(OC[C@H]3O[C@@H](n4cnc5c(N)ncnc54)C[C@@H]3O)[C@H]3O[C@@H](n4cc(C)c(=O)[nH]c4=O)C[C@@H]3OP(=O)(O)O)O2)c(=O)[nH]c1=O- InChIKey
LURVSHAJGPWUMV-PLIJXVEJSA-N- Molecular formula
- C40H51N14O22P3
- Average molar mass
- 1,172.8 g/mol
- Monoisotopic mass
- 1,172.2515203
Overview
structure given in first source
Names & identifiers
- Preferred name
- Deoxy-(thymidylyl-adenylyl-adenylyl-thymidylic acid)
- IUPAC
- [(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]-2,3-bis[(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]propyl]oxolan-3-yl] dihydrogen phosphate
- English name
- deoxy-(thymidylyl-adenylyl-adenylyl-thymidylic acid)
- Molecular formula
- C40H51N14O22P3
- Molecular weight
- 1172.834823
Names & synonyms
d(T-A-A-T)80460-62-4Deoxy-(thymidylyl-adenylyl-adenylyl-thymidylic acid)Thymidine, thymidylyl-(3'-5')-2'-deoxyadenylyl-(3'-5')-2'-deoxyadenylyl-(3'-5')-, (1'alpha)-RefChem:131903[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[2-[[(2R,3S,5R)-5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methoxy]-2,3-bis[(2S,3S,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-3-phosphonooxyoxolan-2-yl]propyl]oxolan-3-yl] dihydrogen phosphate
Database identifiers
- CAS
80460-62-4- PubChem CID
- 196167
Properties
Computed structural properties
- XLogP
- -6.8
- Topological polar surface area
- 505 Ų
- Hydrogen bond donors
- 11
- Hydrogen bond acceptors
- 30
- Rotatable bonds
- 18
- Heavy atoms
- 79
- Formal charge
- 0
- Complexity
- 2,570
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Related reactions
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Compound notes
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