Glycoside
GD039523
Name:
(2~{s})-4-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-[3-(pyridin-2-ylamino)propyl]amino]-2-azanyl-butanoic acidFormula:
C22H31O5N9Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CN(CCCNc2ccccn2)CC[C@@H](N)C(=O)O)[C@@H](O)[C@H]1OAglycone:
CN(CCCNc1ccccn1)CCC(N)C(=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 14 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.5 |
| AlogP: | -0.97 | Num_rotatable_bonds: | 12 |
| MolWt: | 501.55 | Num_heavy_atoms: | 36 |
| TPSA: | 210.79 | 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 |
AD24434
Formula: C13H22O2N4
Smiles:
CN(CCCNc1ccccn1)CCC(N)C(=O)O| HBA: | 6 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.54 |
| AlogP: | 0.62 | Num_rotatable_bonds: | 9 |
| MolWt: | 266.34 | Num_heavy_atoms: | 19 |
| TPSA: | 91.48 | NumAromaticRings: | 1 |
