Glycoside
GD038192
Name:
[[(2~{r},3~{s},4~{r},5~{r})-5-(5-aminocarbonyl-2~{h}-pyridin-1-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl hydrogen phosphateFormula:
C21H29O14N7P2Smiles:
NC(=O)C1=CN([C@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3O)[C@@H](O)[C@H]2O)CC=C1Aglycone:
COP(=O)(O)OP(=O)(O)OC.NC(=O)C1=CNCC=C1.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 5 |
| HBD: | 10 | FractionCSP3: | 0.52 |
| AlogP: | -3.03 | Num_rotatable_bonds: | 11 |
| MolWt: | 665.45 | Num_heavy_atoms: | 44 |
| TPSA: | 317.62 | NumAromaticRings: | 2 |
Unique Aglycone
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 |
AD20897
Formula: C6H8ON2
Smiles:
NC(=O)C1=CNCC=C1| HBA: | 3 | RingCount: | 1 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -0.49 | Num_rotatable_bonds: | 1 |
| MolWt: | 124.14 | Num_heavy_atoms: | 9 |
| TPSA: | 55.12 | NumAromaticRings: | 0 |
