LQJ
- Molecular formula
- C20 H24 N10 O12 P2
- Molecular weight (g/mol)
- 658.42
- Classification
- NATURAL_PRODUCT
Related PDB structures · 4
Names & identifiers
- IUPAC name
- 3'-O-[(R)-{[(2S,3aS,4S,6S,6aS)-6-(6-amino-9H-purin-9-yl)-2-hydroxy-2-oxotetrahydro-2H-2lambda~5~-furo[3,4-d][1,3,2]dioxaphosphol-4-yl]methoxy}(hydroxy)phosphoryl]adenosine
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)CO)OP(=O)(O)OCC4C5C(C(O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)OP(=O)(O)OC[C@H]4[C@H]5[C@@H]([C@H](O4)n6cnc7c6ncnc7N)OP(=O)(O5)O)O)N
- InChI
- InChI=1S/C20H24N10O12P2/c21-15-9-17(25-3-23-15)29(5-27-9)19-11(32)12(7(1-31)38-19)40-43(33,34)37-2-8-13-14(42-44(35,36)41-13)20(39-8)30-6-28-10-16(22)24-4-26-18(10)30/h3-8,11-14,19-20,31-32H,1-2H2,(H,33,34)(H,35,36)(H2,21,23,25)(H2,22,24,26)/t7-,8+,11-,12-,13+,14+,19-,20+/m1/s1
- InChIKey
- ZKDCIJKZCQKMKS-RJLGOGMOSA-N
Chemical & physical properties
- HBA
- 20
- HBD
- 6
- TPSA (Ų)
- 309.68
- cLogP
- -1.63
- Chiral atoms
- 8
- Molar refractivity
- 140.6
- Rings
- 7
- Aromatic rings
- 4
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.116
NPScore0.125809202
SAScore8.526868423