Glycoside
GD038222
Name:
[(2~{r},5~{s})-1-[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]-5-azaniumyl-6-oxidanyl-6-oxidanylidene-hexan-2-yl]-(phenylmethyl)azaniumFormula:
C22H31O5N7Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](C[C@@H](CC[C@@H]([NH3+])C(=O)O)[NH2+]Cc2ccccc2)[C@@H](O)[C@H]1OAglycone:
CC(CCC([NH3+])C(=O)O)[NH2+]Cc1ccccc1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 12 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.45 |
| AlogP: | -1.97 | Num_rotatable_bonds: | 10 |
| MolWt: | 473.53 | Num_heavy_atoms: | 34 |
| TPSA: | 200.86 | 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 |
AD23914
Formula: C13H22O2N2
Smiles:
CC(CCC([NH3+])C(=O)O)[NH2+]Cc1ccccc1| HBA: | 4 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.46 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 7 |
| MolWt: | 238.33 | Num_heavy_atoms: | 17 |
| TPSA: | 81.55 | NumAromaticRings: | 1 |
