Glycoside
GD039434
Name:
5'-o-[(s)-hydroxy{[(s)-hydroxy{[(1-hydroxy-2,2,5,5-tetramethyl-2,5-dihydro-1h-pyrrol-3-yl)methyl]disulfanyl}phosphoryl]oxy}phosphoryl]adenosineFormula:
C19H30O10N6P2S2Smiles:
CC1(C)C=C(CSSP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)C(C)(C)N1OAglycone:
COP(=O)(O)OP(=O)(O)SSCC1=CC(C)(C)N(O)C1(C)C.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.63 |
| AlogP: | 1.83 | Num_rotatable_bonds: | 10 |
| MolWt: | 628.56 | Num_heavy_atoms: | 39 |
| TPSA: | 235.84 | 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 |
AD24408
Formula: C10H21O7NP2S2
Smiles:
COP(=O)(O)OP(=O)(O)SSCC1=CC(C)(C)N(O)C1(C)C| HBA: | 8 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.8 |
| AlogP: | 3.42 | Num_rotatable_bonds: | 7 |
| MolWt: | 393.36 | Num_heavy_atoms: | 22 |
| TPSA: | 116.53 | NumAromaticRings: | 0 |
