Glycoside
GD124730
Name:
Naphthyl-2-Oxomethyl-Succinyl-CoaFormula:
C36H46O20N7P3SSmiles:
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)C(CC(=O)O)C(=O)c1ccc2ccccc2c1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C(CC(=O)O)C(=O)c1ccc2ccccc2c1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.44 |
| AlogP: | 2.47 | Num_rotatable_bonds: | 24 |
| MolWt: | 1021.78 | Num_heavy_atoms: | 67 |
| TPSA: | 424.98 | NumAromaticRings: | 4 |
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 |
AD50409
Formula: C27H36O14N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C(CC(=O)O)C(=O)c1ccc2ccccc2c1| HBA: | 16 | RingCount: | 2 |
| HBD: | 6 | FractionCSP3: | 0.44 |
| AlogP: | 3.94 | Num_rotatable_bonds: | 19 |
| MolWt: | 706.6 | Num_heavy_atoms: | 46 |
| TPSA: | 259.14 | NumAromaticRings: | 2 |
