Molecule ID: 54478142

IUPAC Name: [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hexadecyl hydrogen phosphate

Description: The molecule is an adenosine 5'-phosphate that is the monohexadecyl ester of AMP. It has a role as a fungicide and an EC 6.2.1.3 (long-chain-fatty-acid--CoA ligase) inhibitor. It is an adenosine 5'-phosphate and a purine ribonucleoside 5'-monophosphate.

SMILES: CCCCCCCCCCCCCCCCOP(=O)(O)OC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O

SELFIES: [C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C][C@H1][O][C@@H1][Branch1][P][N][C][=N][C][=C][Branch1][C][N][N][=C][N][=C][Ring1][#Branch1][Ring1][#Branch2][C@H1][Branch1][C][O][C@@H1][Ring1][S][O]

InChI: InChI=1S/C26H46N5O7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-36-39(34,35)37-17-20-22(32)23(33)26(38-20)31-19-30-21-24(27)28-18-29-25(21)31/h18-20,22-23,26,32-33H,2-17H2,1H3,(H,34,35)(H2,27,28,29)/t20-,22-,23-,26-/m1/s1

Molecular Properties:
- Polar Surface Area: 175.0 Ų
- LogP: 4.8