P(1),P(2)-Bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
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Basic information
- CAS
83385-95-9- Standard SMILES
CCCCCC(=O)O[C@@H]1[C@H](OC(=O)CCCCC)[C@@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@@H](n3cnc4c(=S)nc[nH]c43)[C@H](OC(=O)CCCCC)[C@@H]2OC(=O)CCCCC)O[C@H]1n1cnc2c(=S)nc[nH]c21- InChIKey
WGNYSHSIQHEGGL-YZVOMYSVSA-N- Molecular formula
- C44H64N8O17P2S2
- Average molar mass
- 1,103.1 g/mol
- Monoisotopic mass
- 1,102.33060895
Overview
partially circumvents resistance to 6-mercaptopurine; structure given in first source
Names & identifiers
- Preferred name
- P(1),P(2)-Bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
- IUPAC
- [(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-3,4-di(hexanoyloxy)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hexanoyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] hexanoate
- English name
- P(1),P(2)-bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphate
- Molecular formula
- C44H64N8O17P2S2
- Molecular weight
- 1103.099882
Names & synonyms
Bis(dihexanoyl-mprp)83385-95-9P(1),P(2)-Bis(O(2'),O(3')-dihexanoyl-6-mercaptopurine-9 beta-ribofuranoside)-5'-pyrophosphateDTXSID40232308RefChem:169228DTXCID00154799Inosine 5'-(trihydrogen diphosphate), 6-thio-, 2',3'-dihexanoate, 5'-5'-ester with 6-thioinosine 2',3'-dihexanoate[(2R,3R,4R,5R)-2-[[[[(2R,3R,4R,5R)-3,4-di(hexanoyloxy)-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxymethyl]-4-hexanoyloxy-5-(6-sulfanylidene-3H-purin-9-yl)oxolan-3-yl] hexanoateInosine 5'- (trihydrogen diphosphate), 6-thio-, 2',3'-dihexanoate, 5'-5'-ester with 6-thioinosine 2',3'-dihexanoateOxybis[(hydroxyphosphoryl)oxymethylene-(2R,3R,4R,5R)-5-(6-sulfanylidene-3,6-dihydro-9H-purin-9-yl)oxolane-2,3,4-triyl] tetrahexanoate
Database identifiers
- CAS
83385-95-9- PubChem CID
- 3037573
Properties
Computed structural propertiesFilling in
- XLogP
- 4.5
- Topological polar surface area
- 375 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 21
- Rotatable bonds
- 34
- Heavy atoms
- 73
- Formal charge
- 0
- Complexity
- 1,940
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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