Molecule ID: 25246169

IUPAC Name: [(1R,2R,3S,4R)-2,3,4-trihydroxy-5-oxocyclohexyl]methyl dihydrogen phosphate

Description: The molecule is a cyclitol phosphate that is validone carrying a single monophosphate substituent at position 7. It is a cyclitol phosphate, a triol and a hydroxycyclohexanone. It derives from a validone. It is a conjugate acid of a validone 7-phosphate(2-).

SMILES: O=C1C[C@H](COP(=O)(O)O)[C@@H](O)[C@H](O)[C@H]1O

SELFIES: [O][=C][C][C@H1][Branch1][O][C][O][P][=Branch1][C][=O][Branch1][C][O][O][C@@H1][Branch1][C][O][C@H1][Branch1][C][O][C@H1][Ring1][=C][O]

InChI: InChI=1S/C7H13O8P/c8-4-1-3(2-15-16(12,13)14)5(9)7(11)6(4)10/h3,5-7,9-11H,1-2H2,(H2,12,13,14)/t3-,5-,6+,7+/m1/s1

Molecular Properties:
- Polar Surface Area: 145.0 Ų
- LogP: -3.6