Glycoside
GD039739
Name:
s-4-nitrobutyryl-coaFormula:
C25H41O19N8P3SSmiles:
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)CCC[N+](=O)[O-]Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-].Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.68 |
| AlogP: | -1.28 | Num_rotatable_bonds: | 23 |
| MolWt: | 882.63 | Num_heavy_atoms: | 56 |
| TPSA: | 406.77 | 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 |
AD24523
Formula: C16H31O13N3P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CCC[N+](=O)[O-]| HBA: | 16 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.81 |
| AlogP: | 0.19 | Num_rotatable_bonds: | 18 |
| MolWt: | 567.45 | Num_heavy_atoms: | 35 |
| TPSA: | 240.93 | NumAromaticRings: | 0 |
