Glycoside
GD039485
Name:
[1-[2-[3-[[(2~{r})-4-[[[(2~{r},3~{s},4~{r},5~{r})-5-(6-aminopurin-9-yl)-4-oxidanyl-3-phosphonooxy-oxolan-2-yl]methoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl]oxy-3,3-dimethyl-2-oxidanyl-butanoyl]amino]propanoylamino]ethoxy]-1-oxidanylidene-propan-2-ylidene]-bis(oxidanidyl)azaniumFormula:
C24H38O20N8P3Smiles:
CC(C(=O)OCCNC(=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)O)=[N+]([O-])[O-]Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(C)=[N+]([O-])[O-].Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 3 |
| HBD: | 10 | FractionCSP3: | 0.62 |
| AlogP: | -2.58 | Num_rotatable_bonds: | 20 |
| MolWt: | 851.53 | Num_heavy_atoms: | 55 |
| TPSA: | 421.99 | 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 |
AD24423
Formula: C15H28O14N3P2
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCOC(=O)C(C)=[N+]([O-])[O-]| HBA: | 17 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.73 |
| AlogP: | -1.11 | Num_rotatable_bonds: | 15 |
| MolWt: | 536.34 | Num_heavy_atoms: | 34 |
| TPSA: | 256.15 | NumAromaticRings: | 0 |
