Glycoside
GD039707
Name:
1-[4-({(1r)-1-[(6s,7s)-2-amino-7-methyl-4-oxo-1,4,5,6,7,8-hexahydropteridin-6-yl]ethyl}amino)phenyl]-1-deoxy-5-o-{5-o-[(r)-{[(1r)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranosyl}-d-xylitolFormula:
C30H45O16N6PSmiles:
C[C@H](Nc1ccc(C[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]2O[C@H](COP(=O)(O)O[C@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H]2O)cc1)[C@H]1Nc2c([nH]c(N)nc2=O)N[C@@H]1CAglycone:
COP(=O)(O)OC(CCC(=O)O)C(=O)O.Cc1ccc(NC(C)C2Nc3c([nH]c(N)nc3=O)NC2C)cc1Sugarmoiety:
OC(O)C(O)C(O)COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 14 | FractionCSP3: | 0.6 |
| AlogP: | -2.01 | Num_rotatable_bonds: | 19 |
| MolWt: | 776.69 | Num_heavy_atoms: | 53 |
| TPSA: | 357.83 | NumAromaticRings: | 2 |
Unique Aglycone
AD24184
Formula: C6H11O8P
Smiles:
COP(=O)(O)OC(CCC(=O)O)C(=O)O| HBA: | 8 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.67 |
| AlogP: | 0.07 | Num_rotatable_bonds: | 7 |
| MolWt: | 242.12 | Num_heavy_atoms: | 15 |
| TPSA: | 130.36 | NumAromaticRings: | 0 |
AD24512
Formula: C16H22ON6
Smiles:
Cc1ccc(NC(C)C2Nc3c([nH]c(N)nc3=O)NC2C)cc1| HBA: | 7 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.38 |
| AlogP: | 1.76 | Num_rotatable_bonds: | 3 |
| MolWt: | 314.39 | Num_heavy_atoms: | 23 |
| TPSA: | 107.86 | NumAromaticRings: | 2 |
