Molecule ID: 447750

IUPAC Name: 2-[(3S)-3-[(1S)-1-hydroxyethyl]-6,12-dimethyl-4-thia-2,7,11,13-tetrazatricyclo[7.4.0.03,7]trideca-1(13),5,9,11-tetraen-5-yl]ethyl phosphono hydrogen phosphate

Description: The molecule is a pyrimidinothiazolopyrimidine that is dihydrothiochrome diphosphate in which the hydrogen at position 9a has been replaced by a 2-hydroxyethyl group. It is a pyrimidinothiazolopyrimidine, an organic diphosphate and a secondary alcohol.

SMILES: CC1=C(CCOP(=O)(O)OP(=O)(O)O)S[C@@]2([C@H](C)O)Nc3nc(C)ncc3CN12

SELFIES: [C][C][=C][Branch2][Ring1][Ring2][C][C][O][P][=Branch1][C][=O][Branch1][C][O][O][P][=Branch1][C][=O][Branch1][C][O][O][S][C@@][Branch1][=Branch1][C@H1][Branch1][C][C][O][N][C][=N][C][Branch1][C][C][=N][C][=C][Ring1][#Branch1][C][N][Ring2][Ring1][N][Ring1][=C]

InChI: InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)17-13-11(7-18(8)14)6-15-10(3)16-13/h6,9,19H,4-5,7H2,1-3H3,(H,23,24)(H,15,16,17)(H2,20,21,22)/t9-,14-/m0/s1

Molecular Properties:
- Polar Surface Area: 200.0 Ų
- LogP: -1.2