Glycoside
GD039080
Name:
(2r,3s,4s)-5-[(4r)-6',7'-dimethyl-2,3',5-trioxo-1'h-spiro[imidazolidine-4,2'-quinoxalin]-4'(3'h)-yl]-2,3,4-trihydroxypentyl-adenosine diphosphateFormula:
C27H35O16N9P2Smiles:
Cc1cc2c(cc1C)N(C[C@@H](O)[C@@H](O)[C@@H](O)CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]1O)C(=O)[C@@]1(NC(=O)NC1=O)N2Aglycone:
COP(=O)(O)O[PH](=O)O.Cc1cc2c(cc1C)N(C)C(=O)C1(NC(=O)NC1=O)N2.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.48 |
| AlogP: | -3.03 | Num_rotatable_bonds: | 13 |
| MolWt: | 803.57 | Num_heavy_atoms: | 54 |
| TPSA: | 372.83 | NumAromaticRings: | 3 |
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 |
AD24270
Formula: C13H14O3N4
Smiles:
Cc1cc2c(cc1C)N(C)C(=O)C1(NC(=O)NC1=O)N2| HBA: | 7 | RingCount: | 3 |
| HBD: | 3 | FractionCSP3: | 0.31 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 0 |
| MolWt: | 274.28 | Num_heavy_atoms: | 20 |
| TPSA: | 90.54 | NumAromaticRings: | 1 |
