Glycoside
GD002246
Name:
NoneFormula:
C36H51O18N7P3ClSSmiles:
CC(C)(COP(=O)(O)OP(=O)(O)OC[C@@H]1O[C@H](n2cnc3c(N)cnnc32)[C@H](O)[C@H]1OP(=O)(O)O)[C@H](O)C(=O)NCCC(=O)NCCSC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1.Nc1cnnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.6 |
| AlogP: | 1.89 | Num_rotatable_bonds: | 26 |
| MolWt: | 1018.27 | Num_heavy_atoms: | 65 |
| TPSA: | 376.16 | 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 |
AD02164
Formula: C27H41O12N2P2ClS
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)C1(CCCCCc2ccc(Cl)cc2)CO1| HBA: | 14 | RingCount: | 2 |
| HBD: | 5 | FractionCSP3: | 0.65 |
| AlogP: | 3.36 | Num_rotatable_bonds: | 21 |
| MolWt: | 703.08 | Num_heavy_atoms: | 44 |
| TPSA: | 210.32 | NumAromaticRings: | 1 |
AD02165
Formula: C5H4N5
Smiles:
Nc1cnnc2c1N=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 |
