Glycoside
GD039282
Name:
[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl] [(3~{s})-4-[[3-(2-hexadecylsulfanylethylamino)-3-oxidanylidene-propyl]amino]-2,2-dimethyl-3-oxidanyl-4-oxidanylidene-butyl] hydrogen phosphateFormula:
C37H68O16N7P3SSmiles:
CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)OAglycone:
CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.81 |
| AlogP: | 4.62 | Num_rotatable_bonds: | 34 |
| MolWt: | 991.97 | Num_heavy_atoms: | 64 |
| TPSA: | 346.56 | 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 |
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 |
AD24331
Formula: C28H58O10N2P2S
Smiles:
CCCCCCCCCCCCCCCCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.93 |
| AlogP: | 6.09 | Num_rotatable_bonds: | 29 |
| MolWt: | 676.79 | Num_heavy_atoms: | 43 |
| TPSA: | 180.72 | NumAromaticRings: | 0 |
