Glycoside
GD038986
Name:
1-[4-({(1r)-1-[(6s,7r)-2-amino-5-formyl-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-ribitolFormula:
C31H45O17N6PSmiles:
CC1Nc2[nH]c(N)nc(=O)c2N(C=O)C1[C@H](C)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)cc1Aglycone:
COP(=O)(O)OC(CCC(=O)O)C(=O)O.Cc1ccc(NC(C)C2C(C)Nc3[nH]c(N)nc(=O)c3N2C=O)cc1Sugarmoiety:
OC(O)C(O)C(O)COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 4 |
| HBD: | 13 | FractionCSP3: | 0.58 |
| AlogP: | -2.46 | Num_rotatable_bonds: | 20 |
| MolWt: | 804.7 | Num_heavy_atoms: | 55 |
| TPSA: | 366.11 | 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 |
AD24221
Formula: C17H22O2N6
Smiles:
Cc1ccc(NC(C)C2C(C)Nc3[nH]c(N)nc(=O)c3N2C=O)cc1| HBA: | 8 | RingCount: | 3 |
| HBD: | 5 | FractionCSP3: | 0.35 |
| AlogP: | 1.31 | Num_rotatable_bonds: | 4 |
| MolWt: | 342.4 | Num_heavy_atoms: | 25 |
| TPSA: | 116.14 | NumAromaticRings: | 2 |
