Glycoside
GD039522
Name:
[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (2r,3r,4r)-5-[(4ar)-7,8-dimethyl-2,4-dioxo-5-(2-phenylethyl)-3,4,4a,5-tetrahydrobenzo[g]pteridin-10(2h)-yl]-2,3,4-trihydroxypentyl dihydrogen diphosphate (non-preferred name)Formula:
C35H43O15N9P2Smiles:
Cc1cc2c(cc1C)N(CCc1ccccc1)[C@@H]1C(=O)NC(=O)N=C1N2C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)OP(=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(CCc1ccccc1)C1C(=O)NC(=O)N=C1N2C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 7 |
| HBD: | 10 | FractionCSP3: | 0.43 |
| AlogP: | -0.44 | Num_rotatable_bonds: | 16 |
| MolWt: | 891.73 | Num_heavy_atoms: | 61 |
| TPSA: | 347.3 | 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 |
AD24433
Formula: C21H22O2N4
Smiles:
Cc1cc2c(cc1C)N(CCc1ccccc1)C1C(=O)NC(=O)N=C1N2C| HBA: | 6 | RingCount: | 4 |
| HBD: | 1 | FractionCSP3: | 0.29 |
| AlogP: | 2.82 | Num_rotatable_bonds: | 3 |
| MolWt: | 362.43 | Num_heavy_atoms: | 27 |
| TPSA: | 65.01 | NumAromaticRings: | 2 |
