Glycoside
GD037948
Name:
4-hydroxyphenacyl coenzyme aFormula:
C29H42O18N7P3SSmiles:
CC(C)(CO[P@](=O)(O)O[P@](=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)NCCSCC(=O)c1ccc(O)cc1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.52 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 22 |
| MolWt: | 901.68 | Num_heavy_atoms: | 58 |
| TPSA: | 383.86 | NumAromaticRings: | 3 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | 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 |
AD23791
Formula: C20H32O12N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)c1ccc(O)cc1| HBA: | 14 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.55 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 17 |
| MolWt: | 586.49 | Num_heavy_atoms: | 37 |
| TPSA: | 218.02 | NumAromaticRings: | 1 |
