ara-CDP-DL-PTBA

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Basic information

CAS: 103612-80-2
Standard SMILES: CCCCCCCCCCCCCCCCCCSCC(COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)[C@@H](O)[C@@H]1O)OC(=O)CCCCCCCCCCCCCCC
InChIKey: JJULHOZRTCDZOH-JGJFOBQESA-N
Molecular formula: C46H87N3O13P2S
Average molar mass: 984.2 g/mol
Monoisotopic mass: 983.54348501

Names & identifiers

Preferred name: ara-CDP-DL-PTBA
IUPAC: [1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate

Names & synonyms

ara-CDP-DL-PTBACHEMBL2094092SCHEMBL29351929DTXSID701377453[1-[[[(2R,3S,4S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl]oxy-3-octadecylsulfanylpropan-2-yl] hexadecanoate103612-80-2

Database identifiers

CAS: 103612-80-2
PubChem CID: 6913293
DTXSID: DTXSID701377453
ChEMBL: CHEMBL2094092
Nikkaji: J936.337H

Properties

Computed structural properties

XLogP: 11.9
Topological polar surface area: 262 Å²
Hydrogen bond donors: 5
Hydrogen bond acceptors: 14
Rotatable bonds: 44
Heavy atoms: 65
Formal charge: 0
Complexity: 1,430

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Compound notes

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