Glycoside
GD040294
Name:
(2s,3s,4r,5r,6r)-5-(acetylamino)-6-{[(s)-{[(s)-{[(2s,3r,4s,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}-3-hydroxy-4-{[(1e)-{3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene]amino}tetrahydro-2h-pyran-2-carboxylic acidFormula:
C25H34O22N5P3Smiles:
CC(=O)N[C@H]1[C@@H](O[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)O[C@@H](C(=O)O)[C@@H](O)[C@@H]1N=Cc1c(COP(=O)(O)O)cnc(C)c1OAglycone:
COP(=O)(O)OP(=O)(O)OC1OC(C(=O)O)C(O)C(N=Cc2c(COP(=O)(O)O)cnc(C)c2O)C1NC(C)=O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -3.41 | Num_rotatable_bonds: | 15 |
| MolWt: | 849.48 | Num_heavy_atoms: | 55 |
| TPSA: | 414.94 | NumAromaticRings: | 2 |
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 |
AD24719
Formula: C17H26O17N3P3
Smiles:
COP(=O)(O)OP(=O)(O)OC1OC(C(=O)O)C(O)C(N=Cc2c(COP(=O)(O)O)cnc(C)c2O)C1NC(C)=O| HBA: | 20 | RingCount: | 2 |
| HBD: | 8 | FractionCSP3: | 0.53 |
| AlogP: | -0.95 | Num_rotatable_bonds: | 12 |
| MolWt: | 637.32 | Num_heavy_atoms: | 40 |
| TPSA: | 310.39 | NumAromaticRings: | 1 |
