Glycoside
GD039301
Name:
3-hydroxy-3-methylglutaryl-coenzyme aFormula:
C27H39O20N7P3SSmiles:
CC(C)(COP(=O)([O-])OP(=O)([O-])OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)([O-])[O-])[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C[C@@](C)(O)CC(=O)[O-]Aglycone:
COP(=O)([O-])OP(=O)([O-])OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)CC(=O)[O-].Nc1ncnc2c1N=C[N]2.O=P([O-])([O-])OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 3 |
| HBD: | 7 | FractionCSP3: | 0.67 |
| AlogP: | -5.58 | Num_rotatable_bonds: | 23 |
| MolWt: | 906.63 | Num_heavy_atoms: | 58 |
| TPSA: | 435.31 | NumAromaticRings: | 2 |
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 |
AD00381
Formula: HO4P
Smiles:
O=P([O-])([O-])O| HBA: | 4 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 0.0 |
| AlogP: | -2.19 | Num_rotatable_bonds: | 0 |
| MolWt: | 95.98 | Num_heavy_atoms: | 5 |
| TPSA: | 83.42 | NumAromaticRings: | 0 |
AD24343
Formula: C18H31O14N2P2S
Smiles:
COP(=O)([O-])OP(=O)([O-])OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(C)(O)CC(=O)[O-]| HBA: | 16 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.78 |
| AlogP: | -2.85 | Num_rotatable_bonds: | 18 |
| MolWt: | 593.46 | Num_heavy_atoms: | 37 |
| TPSA: | 263.81 | NumAromaticRings: | 0 |
