SFB
- Molecular formula
- C20 H28 N8 O11 S
- Molecular weight (g/mol)
- 584.52
- Classification
- LIKELY_SYNTHETIC
Related PDB structures · 2
Names & identifiers
- IUPAC name
- (2S,3S,4R,5R)-5-(6-AMINOPURIN-9-YL)-N-[[(2S,3S,4R,5R)-5-(2,4-DIOXOPYRIMIDIN-1-YL)-4-HYDROXY-2-(HYDROXYMETHYL)OXOLAN-3-YL]METHYLSULFONYL]-3,4-DIHYDROXY-OXOLANE-2-CARBOXAMIDE
- SMILES
- c1nc(c2c(n1)n(cn2)C3C(C(C(O3)C(=O)NS(=O)(=O)CC4C(OC(C4O)N5C=CC(=O)NC5=O)CO)O)O)N
- Isomeric SMILES
- c1nc(c2c(n1)n(cn2)[C@H]3[C@@H]([C@@H]([C@H](O3)C(=O)NS(=O)(=O)C[C@@H]4[C@H](O[C@H]([C@@H]4O)N5C=CC(=O)NC5=O)CO)O)O)N
- InChI
- InChI=1S/C20H24N8O11S/c21-15-10-16(23-5-22-15)28(6-24-10)19-13(33)12(32)14(39-19)17(34)26-40(36,37)4-7-8(3-29)38-18(11(7)31)27-2-1-9(30)25-20(27)35/h1-2,5-8,11-14,18-19,29,31-33H,3-4H2,(H,26,34)(H2,21,22,23)(H,25,30,35)/t7-,8-,11-,12+,13-,14+,18-,19-/m1/s1
- InChIKey
- KEQMCGJHYDWPEW-ZSIUBJGCSA-N
Chemical & physical properties
- HBA
- 17
- HBD
- 7
- TPSA (Ų)
- 287.1
- cLogP
- -5.11
- Chiral atoms
- 8
- Molar refractivity
- 129.4
- Rings
- 5
- Aromatic rings
- 3
- Fraction Csp³
- 0.5
- Formal charge
- 0
Calculated properties
QED0.137
NPScore-0.120433761
SAScore8.382385277