Glycoside
GD035973
Name:
NoneFormula:
C35H55O18N10P3SSmiles:
CC(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)[C@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCc1ccc(O[C@@H]2C[C@H](N)C[C@H]2N)cc1Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCc1ccc(OC2CC(N)CC2N)cc1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 5 |
| HBD: | 15 | FractionCSP3: | 0.6 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 25 |
| MolWt: | 1028.87 | Num_heavy_atoms: | 67 |
| TPSA: | 436.93 | 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 |
AD22734
Formula: C26H45O12N5P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCc1ccc(OC2CC(N)CC2N)cc1| HBA: | 17 | RingCount: | 2 |
| HBD: | 10 | FractionCSP3: | 0.65 |
| AlogP: | 0.12 | Num_rotatable_bonds: | 20 |
| MolWt: | 713.68 | Num_heavy_atoms: | 46 |
| TPSA: | 271.09 | NumAromaticRings: | 1 |
