Glycoside
GD040178
Name:
(2e)-hexenoyl-coaFormula:
C27H40O17N7P3SSmiles:
CCCC=CC(=O)SCCNC(=O)CCNC(=O)[C@@H](O)C(C)(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-]Aglycone:
CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC.Nc1ncnc2c1N=C[N]2.O=P([O-])([O-])OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 6 | FractionCSP3: | 0.63 |
| AlogP: | -2.51 | Num_rotatable_bonds: | 22 |
| MolWt: | 859.64 | Num_heavy_atoms: | 55 |
| TPSA: | 374.95 | 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 |
AD24689
Formula: C18H32O11N2P2S
Smiles:
CCCC=CC(=O)SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)([O-])OP(=O)([O-])OC| HBA: | 13 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.72 |
| AlogP: | 0.23 | Num_rotatable_bonds: | 17 |
| MolWt: | 546.47 | Num_heavy_atoms: | 34 |
| TPSA: | 203.45 | NumAromaticRings: | 0 |
