Molecule ID: 91825687

IUPAC Name: [(2S,3R,4R)-4-(6-aminopurin-9-yl)-3-(hydroxymethyl)oxetan-2-yl]methyl dihydrogen phosphate

Description: The molecule is a nucleoside phosphate that is oxetanocin A in which the hydroxy of the hydroxymethyl group attached to the carbon bonded to the oxetane oxygen has been converted into the corresponding dihydrogen phosphate. It derives from an oxetanocin A. It is a conjugate base of an oxetanocin A 4-phosphate(2-).

SMILES: Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@H]1CO

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

InChI: InChI=1S/C10H14N5O6P/c11-8-7-9(13-3-12-8)15(4-14-7)10-5(1-16)6(21-10)2-20-22(17,18)19/h3-6,10,16H,1-2H2,(H2,11,12,13)(H2,17,18,19)/t5-,6-,10-/m1/s1

Molecular Properties:
- Polar Surface Area: 166.0 Ų
- LogP: -2.7