SSA
- Molecular formula
- C13 H19 N7 O8 S
- Molecular weight (g/mol)
- 433.4
- Classification
- NATURAL_PRODUCT
Related PDB structures · 1
Names & identifiers
- IUPAC name
- 5'-O-(N-(L-SERYL)-SULFAMOYL)ADENOSINE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)COS(=O)(=O)NC(=O)C(CO)N)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)COS(=O)(=O)NC(=O)[C@H](CO)N)O)O)N
- InChI
- InChI=1S/C13H19N7O8S/c14-5(1-21)12(24)19-29(25,26)27-2-6-8(22)9(23)13(28-6)20-4-18-7-10(15)16-3-17-11(7)20/h3-6,8-9,13,21-23H,1-2,14H2,(H,19,24)(H2,15,16,17)/t5-,6+,8+,9+,13+/m0/s1
- InChIKey
- HQXFJGONGJPTLZ-YTMOPEAISA-N
Chemical & physical properties
- HBA
- 14
- HBD
- 6
- TPSA (Ų)
- 238.03
- cLogP
- -4.28
- Chiral atoms
- 5
- Molar refractivity
- 93.73
- Rings
- 3
- Aromatic rings
- 2
- Fraction Csp³
- 0.54
- Formal charge
- 0
Calculated properties
QED0.243
NPScore-0.035190093
SAScore7.702289805