Glycoside
GD038826
Name:
[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-2,3,4-trihydroxy-5-[(4as)-4a-[(1s,3e)-3-imino-1-phenylbutyl]-7,8-dimethyl-2,4-dioxo-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]pentyl dihydrogen diphosphateFormula:
C37H46O15N10P2Smiles:
CC(=N)C[C@H](c1ccccc1)[C@@]12Nc3cc(C)c(C)cc3N(C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)C1=NC(=O)NC2=OAglycone:
CC(=N)CC(c1ccccc1)C12Nc3cc(C)c(C)cc3N(C)C1=NC(=O)NC2=O.COP(=O)(O)O[PH](=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 7 |
| HBD: | 12 | FractionCSP3: | 0.43 |
| AlogP: | 0.51 | Num_rotatable_bonds: | 17 |
| MolWt: | 932.78 | Num_heavy_atoms: | 64 |
| TPSA: | 379.94 | NumAromaticRings: | 4 |
Unique Aglycone
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD02733
Formula: CH6O6P2
Smiles:
COP(=O)(O)O[PH](=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.0 | Num_heavy_atoms: | 9 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD24156
Formula: C23H25O2N5
Smiles:
CC(=N)CC(c1ccccc1)C12Nc3cc(C)c(C)cc3N(C)C1=NC(=O)NC2=O| HBA: | 7 | RingCount: | 4 |
| HBD: | 3 | FractionCSP3: | 0.3 |
| AlogP: | 3.77 | Num_rotatable_bonds: | 4 |
| MolWt: | 403.49 | Num_heavy_atoms: | 30 |
| TPSA: | 97.65 | NumAromaticRings: | 2 |
