Glycoside
GD039992
Name:
5'-deoxy-5'-({[(2r)-2-{[2-({n-[(2r)-2-hydroxy-3,3-dimethyl-4-(phosphonooxy)butanoyl]-beta-alanyl}amino)ethyl]sulfanyl}-2-(3-hydroxyphenyl)ethyl]sulfonyl}amino)adenosineFormula:
C29H43O13N8PS2Smiles:
CC(C)(COP(=O)(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)c1cccc(O)c1Aglycone:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)c1cccc(O)c1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.55 |
| AlogP: | -1.75 | Num_rotatable_bonds: | 19 |
| MolWt: | 806.81 | Num_heavy_atoms: | 53 |
| TPSA: | 330.9 | NumAromaticRings: | 3 |
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 |
AD24627
Formula: C20H34O10N3PS2
Smiles:
CNS(=O)(=O)CC(SCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)O)c1cccc(O)c1| HBA: | 13 | RingCount: | 1 |
| HBD: | 7 | FractionCSP3: | 0.6 |
| AlogP: | -0.17 | Num_rotatable_bonds: | 16 |
| MolWt: | 571.61 | Num_heavy_atoms: | 36 |
| TPSA: | 211.59 | NumAromaticRings: | 1 |
