Glycoside
GD039064
Name:
[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3s,4s)-5-[7,8-dimethyl-5-(3-methylbutanoyl)-2,4-dioxo-1,3,4,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphateFormula:
C32H43O16N9P2Smiles:
Cc1cc2c(cc1C)N(C(=O)CC(C)C)c1c([nH]c(=O)[nH]c1=O)N2C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N(C(=O)CC(C)C)c1c([nH]c(=O)[nH]c1=O)N2C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.5 |
| AlogP: | -0.78 | Num_rotatable_bonds: | 15 |
| MolWt: | 871.69 | Num_heavy_atoms: | 59 |
| TPSA: | 371.56 | 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 |
AD24263
Formula: C18H22O3N4
Smiles:
Cc1cc2c(cc1C)N(C(=O)CC(C)C)c1c([nH]c(=O)[nH]c1=O)N2C| HBA: | 7 | RingCount: | 3 |
| HBD: | 2 | FractionCSP3: | 0.39 |
| AlogP: | 2.47 | Num_rotatable_bonds: | 2 |
| MolWt: | 342.4 | Num_heavy_atoms: | 25 |
| TPSA: | 89.27 | NumAromaticRings: | 2 |
