Glycoside
GD039337
Name:
5'-deoxy-5'-({(2s)-2-({2-[(n-{(2r)-4-[(dioxo-lambda~5~-phosphanyl)oxy]-2-hydroxy-3,3-dimethylbutanoyl}-beta-alanyl)amino]ethyl}sulfanyl)-2-[(2s)-pyrrolidin-2-yl]ethanesulfonyl}amino)adenosineFormula:
C27H44O11N9PS2Smiles:
CC(C)(COP(=O)=O)[C@@H](O)C(=O)NCCC(=O)NCCS[C@H](CS(=O)(=O)NC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)[C@@H]1CCCN1Aglycone:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)=O)C1CCCN1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 4 |
| HBD: | 9 | FractionCSP3: | 0.74 |
| AlogP: | -2.08 | Num_rotatable_bonds: | 19 |
| MolWt: | 765.81 | Num_heavy_atoms: | 50 |
| TPSA: | 299.31 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD24358
Formula: C18H35O8N4PS2
Smiles:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)=O)C1CCCN1| HBA: | 12 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.89 |
| AlogP: | -0.5 | Num_rotatable_bonds: | 16 |
| MolWt: | 530.61 | Num_heavy_atoms: | 33 |
| TPSA: | 180.0 | NumAromaticRings: | 0 |
