Glycoside
GD126961
Name:
1-{5-[({[({[5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)methyl]-3,4-dihydroxyoxolan-2-yl}-6-hydroxy-1,4,5,6-tetrahydropyridine-3-carboximidic acidFormula:
C21H31O15N7P2Smiles:
N=C(O)C1=CN(C2OC(COP(=O)(O)OP(=O)(O)OCC3OC(n4cnc5c(N)ncnc54)C(O)C3O)C(O)C2O)C(O)CC1Aglycone:
COP(=O)(O)OP(=O)(O)OC.N=C(O)C1=CNC(O)CC1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.62 |
| AlogP: | -2.44 | Num_rotatable_bonds: | 11 |
| MolWt: | 683.46 | Num_heavy_atoms: | 45 |
| TPSA: | 338.84 | NumAromaticRings: | 2 |
Unique Aglycone
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
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 |
AD51394
Formula: C6H10O2N2
Smiles:
N=C(O)C1=CNC(O)CC1| HBA: | 4 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.5 |
| AlogP: | 0.11 | Num_rotatable_bonds: | 1 |
| MolWt: | 142.16 | Num_heavy_atoms: | 10 |
| TPSA: | 76.34 | NumAromaticRings: | 0 |
