Glycoside
GD039880
Name:
(1r,2r,3s,4r,6s)-4,6-diamino-2-[(3-o-{2-amino-2,6-dideoxy-6-[({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methyl)amino]-alpha-d-glucopyranosyl}-beta-d-ribofuranosyl)oxy]-3-hydroxycyclohexyl 2,6-diamino-2,6-dideoxy-alpha-d-glucopyranosideFormula:
C31H56O18N7PSmiles:
Cc1ncc(COP(=O)(O)O)c(CNC[C@H]2O[C@H](O[C@H]3[C@H](O)[C@H](O[C@@H]4[C@@H](O)[C@@H](N)C[C@@H](N)[C@H]4O[C@H]4O[C@H](CN)[C@H](O)[C@H](O)[C@@H]4N)O[C@@H]3CO)[C@H](N)[C@H](O)[C@@H]2O)c1OAglycone:
CNCc1c(COP(=O)(O)O)cnc(C)c1O.NC1CC(N)C(O)C(O)C1OSugarmoiety:
NC1C(OC2C(CO)OC(O)C2O)OC(O)C(O)C1O.NCC1OC(O)C(N)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 5 |
| HBD: | 21 | FractionCSP3: | 0.84 |
| AlogP: | -8.05 | Num_rotatable_bonds: | 15 |
| MolWt: | 845.79 | Num_heavy_atoms: | 57 |
| TPSA: | 439.0 | NumAromaticRings: | 1 |
Unique Aglycone
AD00009
Formula: C6H14O3N2
Smiles:
NC1CC(N)C(O)C(O)C1O| HBA: | 5 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 1.0 |
| AlogP: | -2.87 | Num_rotatable_bonds: | 0 |
| MolWt: | 162.19 | Num_heavy_atoms: | 11 |
| TPSA: | 112.73 | NumAromaticRings: | 0 |
AD24165
Formula: C9H15O5N2P
Smiles:
CNCc1c(COP(=O)(O)O)cnc(C)c1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.44 |
| AlogP: | 0.42 | Num_rotatable_bonds: | 5 |
| MolWt: | 262.2 | Num_heavy_atoms: | 17 |
| TPSA: | 111.91 | NumAromaticRings: | 1 |
