Glycoside
GD038925
Name:
[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-2-[[[(2~{r},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-1~{h}-purin-9-yl)-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphoryl]oxymethyl]-4-oxidanyl-oxolan-3-yl]oxy-sulfanyl-phosphinic acidFormula:
C20H26O12N10P2S2Smiles:
Nc1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O[P@@](=O)(S)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@@H](O)[C@H]3OP(=O)(O)S)[C@@H]2O)c(=O)[nH]1Aglycone:
COP(=O)(O)S.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1ncnc2c1N=C[N]2.O=P(O)(O)SSugarmoiety:
OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1Other Identifiers
Properties
| HBA: | 22 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.5 |
| AlogP: | -1.51 | Num_rotatable_bonds: | 10 |
| MolWt: | 724.57 | Num_heavy_atoms: | 46 |
| TPSA: | 320.42 | 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 |
AD00207
Formula: C5H4ON5
Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.74 | Num_rotatable_bonds: | 0 |
| MolWt: | 150.12 | Num_heavy_atoms: | 11 |
| TPSA: | 98.23 | NumAromaticRings: | 1 |
AD00655
Formula: CH5O3PS
Smiles:
COP(=O)(O)S| HBA: | 3 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 0.66 | Num_rotatable_bonds: | 1 |
| MolWt: | 128.09 | Num_heavy_atoms: | 6 |
| TPSA: | 46.53 | NumAromaticRings: | 0 |
AD04193
Formula: H3O3PS
Smiles:
O=P(O)(O)S| HBA: | 3 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.01 | Num_rotatable_bonds: | 0 |
| MolWt: | 114.06 | Num_heavy_atoms: | 5 |
| TPSA: | 57.53 | NumAromaticRings: | 0 |
