Glycoside
GD039453
Name:
[(2~{r},3~{r},4~{r},5~{r})-2-[8-[3-[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methyl-methyl-amino]prop-1-ynyl]-6-azanyl-purin-9-yl]-5-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] dihydrogen phosphateFormula:
C24H30O10N11PSmiles:
CN(CC#Cc1nc2c(N)ncnc2n1[C@H]1O[C@H](CO)[C@H](O)[C@@H]1OP(=O)(O)O)C[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CN(C)CC#CC1=Nc2c(N)ncnc2[N]1.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 21 | RingCount: | 6 |
| HBD: | 10 | FractionCSP3: | 0.5 |
| AlogP: | -3.54 | Num_rotatable_bonds: | 8 |
| MolWt: | 663.55 | Num_heavy_atoms: | 46 |
| TPSA: | 308.62 | NumAromaticRings: | 4 |
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 |
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 |
AD24412
Formula: C10H11N6
Smiles:
CN(C)CC#CC1=Nc2c(N)ncnc2[N]1| HBA: | 6 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.3 |
| AlogP: | -0.1 | Num_rotatable_bonds: | 1 |
| MolWt: | 215.24 | Num_heavy_atoms: | 16 |
| TPSA: | 81.5 | NumAromaticRings: | 1 |
