Glycoside
GD038493
Name:
[(2~{s},3~{s},4~{r},5~{r})-5-(2-azanyl-7-methyl-6-oxidanylidene-1~{h}-purin-7-ium-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-[[[(2~{s},3~{s},4~{r},5~{r})-5-(2-azanyl-6-oxidanylidene-3~{h}-purin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methylsulfanyl-oxidanyl-phosphoryl]oxy-sulfanyl-phosphoryl]oxy-phosphinic acidFormula:
C21H30O15N10P3S3Smiles:
C[n+]1cn([C@H]2O[C@H](CSP(=O)(O)O[P@](=O)(S)OP(=O)(O)SC[C@H]3O[C@H](n4cnc5c(=O)nc(N)[nH]c54)[C@H](O)[C@@H]3O)[C@H](O)[C@@H]2O)c2nc(N)[nH]c(=O)c21Aglycone:
CSP(=O)(O)OP(=O)(S)OP(=O)(O)SC.C[N+]1=C[N]c2nc(N)[nH]c(=O)c21.Nc1nc(=O)c2c([nH]1)[N]C=N2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 25 | RingCount: | 6 |
| HBD: | 12 | FractionCSP3: | 0.52 |
| AlogP: | -2.18 | Num_rotatable_bonds: | 12 |
| MolWt: | 851.65 | Num_heavy_atoms: | 52 |
| TPSA: | 379.68 | NumAromaticRings: | 4 |
Unique Aglycone
AD01192
Formula: C5H4ON5
Smiles:
Nc1nc(=O)c2c([nH]1)[N]C=N2| 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 |
AD02176
Formula: C6H7ON5
Smiles:
C[N+]1=C[N]c2nc(N)[nH]c(=O)c21| HBA: | 6 | RingCount: | 2 |
| HBD: | 3 | FractionCSP3: | 0.17 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 0 |
| MolWt: | 165.16 | Num_heavy_atoms: | 12 |
| TPSA: | 88.88 | NumAromaticRings: | 1 |
AD24035
Formula: C2H9O7P3S3
Smiles:
CSP(=O)(O)OP(=O)(S)OP(=O)(O)SC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 2.98 | Num_rotatable_bonds: | 6 |
| MolWt: | 334.21 | Num_heavy_atoms: | 15 |
| TPSA: | 110.13 | NumAromaticRings: | 0 |
