Glycoside
GD040092
Name:
s-citryldethia coenzyme aFormula:
C28H46O22N7P3Smiles:
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@@H](O)NCCC(=O)NCCCC(=O)C[C@](O)(CC(=O)O)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)NCCC(=O)NCCCC(=O)CC(O)(CC(=O)O)C(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 3 |
| HBD: | 14 | FractionCSP3: | 0.68 |
| AlogP: | -2.77 | Num_rotatable_bonds: | 26 |
| MolWt: | 925.63 | Num_heavy_atoms: | 60 |
| TPSA: | 461.62 | 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 |
AD24660
Formula: C19H36O16N2P2
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)NCCC(=O)NCCCC(=O)CC(O)(CC(=O)O)C(=O)O| HBA: | 18 | RingCount: | 0 |
| HBD: | 9 | FractionCSP3: | 0.79 |
| AlogP: | -1.3 | Num_rotatable_bonds: | 21 |
| MolWt: | 610.44 | Num_heavy_atoms: | 39 |
| TPSA: | 295.78 | NumAromaticRings: | 0 |
