Glycoside
GD028956
Name:
3-HYDROXY-3-METHYLGLUTARYL-COENZYME AFormula:
C27H44O20N7P3SSmiles:
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)NCCSC(=O)C[C@@](C)(O)CC(=O)OAglycone:
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: | 12 | FractionCSP3: | 0.67 |
| AlogP: | -1.72 | Num_rotatable_bonds: | 23 |
| MolWt: | 911.67 | Num_heavy_atoms: | 58 |
| TPSA: | 421.16 | NumAromaticRings: | 2 |
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 |
AD18875
Formula: C18H34O14N2P2S
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: | 7 | FractionCSP3: | 0.78 |
| AlogP: | -0.25 | Num_rotatable_bonds: | 18 |
| MolWt: | 596.49 | Num_heavy_atoms: | 37 |
| TPSA: | 255.32 | NumAromaticRings: | 0 |
