Glycoside
GD039313
Name:
(2s,3r,4r,5s,6r)-3-[(2e)-but-2-enoylamino]-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-thiopyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)Formula:
C19H29O16N3P2SSmiles:
CC=CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)S[C@H](CO)[C@H](O)[C@@H]1OAglycone:
CC=CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC)SC(CO)C(O)C1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.63 |
| AlogP: | -3.38 | Num_rotatable_bonds: | 11 |
| MolWt: | 649.46 | Num_heavy_atoms: | 41 |
| TPSA: | 296.63 | NumAromaticRings: | 1 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD24346
Formula: C11H21O11NP2S
Smiles:
CC=CC(=O)NC1C(OP(=O)(O)OP(=O)(O)OC)SC(CO)C(O)C1O| HBA: | 12 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.73 |
| AlogP: | -0.92 | Num_rotatable_bonds: | 8 |
| MolWt: | 437.3 | Num_heavy_atoms: | 26 |
| TPSA: | 192.08 | NumAromaticRings: | 0 |
