Glycoside
GD038913
Name:
1-{4-[(6s,6ar,7r)-3-amino-6,7-dimethyl-1-oxo-1,2,5,6,6a,7-hexahydro-8h-imidazo[1,5-f]pteridin-10-ium-8-yl]phenyl}-1-deoxy-5-o-{5-o-[(s)-{[(1s)-1,3-dicarboxypropyl]oxy}(hydroxy)phosphoryl]-alpha-d-ribofuranosyl}-d-ribitolFormula:
C31H44O16N6PSmiles:
C[C@H]1Nc2nc(N)[nH]c(=O)c2[N+]2=CN(c3ccc(C[C@@H](O)[C@@H](O)[C@@H](O)CO[C@H]4O[C@H](CO[P@](=O)(O)O[C@H](CCC(=O)O)C(=O)O)[C@H](O)[C@@H]4O)cc3)[C@H](C)[C@@H]12Aglycone:
COP(=O)(O)OC(CCC(=O)O)C(=O)O.Cc1ccc(N2C=[N+]3c4c(nc(N)[nH]c4=O)NC(C)C3C2C)cc1Sugarmoiety:
OC(O)C(O)C(O)COC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.58 |
| AlogP: | -2.34 | Num_rotatable_bonds: | 17 |
| MolWt: | 787.69 | Num_heavy_atoms: | 54 |
| TPSA: | 340.02 | 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 |
AD24185
Formula: C17H21ON6
Smiles:
Cc1ccc(N2C=[N+]3c4c(nc(N)[nH]c4=O)NC(C)C3C2C)cc1| HBA: | 7 | RingCount: | 4 |
| HBD: | 4 | FractionCSP3: | 0.35 |
| AlogP: | 1.42 | Num_rotatable_bonds: | 1 |
| MolWt: | 325.4 | Num_heavy_atoms: | 24 |
| TPSA: | 90.05 | NumAromaticRings: | 2 |
