QPY
- Molecular formula
- C24 H25 N9 O5
- Molecular weight (g/mol)
- 519.52
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 1
Names & identifiers
- IUPAC name
- benzyl (2S)-2-(4-{[2-(6-amino-9H-purin-9-yl)ethyl]carbamoyl}-5-hydroxy-6-oxo-1,6-dihydropyrimidin-2-yl)pyrrolidine-1-carboxylate
- SMILES
- c1ccc(cc1)COC(=O)N2CCCC2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N
- Isomeric SMILES
- c1ccc(cc1)COC(=O)N2CCC[C@H]2C3=NC(=C(C(=O)N3)O)C(=O)NCCn4cnc5c4ncnc5N
- InChI
- InChI=1S/C24H25N9O5/c25-19-17-21(28-12-27-19)32(13-29-17)10-8-26-22(35)16-18(34)23(36)31-20(30-16)15-7-4-9-33(15)24(37)38-11-14-5-2-1-3-6-14/h1-3,5-6,12-13,15,34H,4,7-11H2,(H,26,35)(H2,25,27,28)(H,30,31,36)/t15-/m0/s1
- InChIKey
- GEKIERMMQOYZBF-HNNXBMFYSA-N
Chemical & physical properties
- HBA
- 11
- HBD
- 4
- TPSA (Ų)
- 194.24
- cLogP
- 1.1
- Chiral atoms
- 1
- Molar refractivity
- 133.9
- Rings
- 5
- Aromatic rings
- 4
- Fraction Csp³
- 0.29
- Formal charge
- 0
Calculated properties
QED0.275
NPScore-0.180553549
SAScore7.126748698