Glycoside
GD039325
Name:
(2~{s})-4-[[(2~{s},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-[[9-[(2~{s},3~{r},4~{s},5~{s})-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]purin-6-yl]amino]propyl]amino]-2-azanyl-butanoic acidFormula:
C27H38O9N12Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CN(CCCNc2ncnc3c2ncn3[C@H]2O[C@H](CO)[C@H](O)[C@@H]2O)CC[C@@H](N)C(=O)O)[C@H](O)[C@@H]1OAglycone:
CN(CCCNc1ncnc2c1N=C[N]2)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 11 | FractionCSP3: | 0.59 |
| AlogP: | -3.61 | Num_rotatable_bonds: | 14 |
| MolWt: | 674.68 | Num_heavy_atoms: | 48 |
| TPSA: | 311.42 | NumAromaticRings: | 4 |
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 |
AD24351
Formula: C13H20O2N7
Smiles:
CN(CCCNc1ncnc2c1N=C[N]2)CCC(N)C(=O)O| HBA: | 9 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.54 |
| AlogP: | -0.08 | Num_rotatable_bonds: | 9 |
| MolWt: | 306.35 | Num_heavy_atoms: | 22 |
| TPSA: | 130.83 | NumAromaticRings: | 1 |
