Glycoside
GD038157
Name:
4-[(2~{r},3~{r},4~{s},5~{r})-5-[[[[(2~{r},3~{r},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3-oxidanyl-4-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxymethyl]-3,4-bis(oxidanyl)oxolan-2-yl]oxybutanoic acidFormula:
C19H30O19N5P3Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](OCCCC(=O)O)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1OP(=O)(O)OAglycone:
COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=C(O)CCCO.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.68 |
| AlogP: | -2.28 | Num_rotatable_bonds: | 16 |
| MolWt: | 725.39 | Num_heavy_atoms: | 46 |
| TPSA: | 364.35 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | NumAromaticRings: | 0 |
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 |
AD23879
Formula: C4H8O3
Smiles:
O=C(O)CCCO| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.75 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 104.11 | Num_heavy_atoms: | 7 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
