Glycoside
GD138561
Name:
2-Aminobenzoylacetyl-CoaFormula:
C30H43O18N8P3SSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)c1ccccc1NAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)c1ccccc1N.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 12 | FractionCSP3: | 0.5 |
| AlogP: | 1.2 | Num_rotatable_bonds: | 22 |
| MolWt: | 928.7 | Num_heavy_atoms: | 60 |
| TPSA: | 413.7 | 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 |
AD55915
Formula: C21H33O12N3P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CC(=O)c1ccccc1N| HBA: | 15 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.52 |
| AlogP: | 2.67 | Num_rotatable_bonds: | 17 |
| MolWt: | 613.52 | Num_heavy_atoms: | 39 |
| TPSA: | 247.86 | NumAromaticRings: | 1 |
