Glycoside
GD038287
Name:
(2s)-2-[[(2r)-2-[(2r,3r,4r,5s,6r)-3-acetamido-2-[[[(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-6-(hydroxymethyl)-5-oxidanyl-oxan-4-yl]oxypropanoyl]amino]-3-oxidanyl-propanoic acidFormula:
C23H36O21N4P2Smiles:
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)O[C@@H](CO)[C@@H](O)[C@@H]1O[C@H](C)C(=O)N[C@H](CO)C(=O)OAglycone:
CC(O)C(=O)NC(CO)C(=O)O.COP(=O)(O)OP(=O)(O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
CC(=O)NC1OOC(CO)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.7 |
| AlogP: | -5.68 | Num_rotatable_bonds: | 16 |
| MolWt: | 766.5 | Num_heavy_atoms: | 50 |
| TPSA: | 381.49 | 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 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD23946
Formula: C6H11O5N
Smiles:
CC(O)C(=O)NC(CO)C(=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.67 |
| AlogP: | -2.07 | Num_rotatable_bonds: | 4 |
| MolWt: | 177.16 | Num_heavy_atoms: | 12 |
| TPSA: | 106.86 | NumAromaticRings: | 0 |
