Glycoside
GD039394
Name:
(2r,3r,4s,5r)-2-(6-aminopurin-9-yl)-5-[2-[[(2s)-3-[[(2r,3s,4r,5r)-5-(6-aminopurin-9-yl)-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-sulfanyl-phosphoryl]oxy-2-oxidanyl-propoxy]-sulfanyl-phosphoryl]oxyethyl]oxolane-3,4-diolFormula:
C24H34O13N10P2S2Smiles:
Nc1ncnc2c1ncn2[C@H]1O[C@H](CCO[P@](=O)(S)OC[C@@H](O)CO[P@](=O)(S)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1OAglycone:
CCOP(=O)(S)OCC(O)COP(=O)(S)OC.Nc1ncnc2c1N=C[N]2.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 23 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.58 |
| AlogP: | -1.04 | Num_rotatable_bonds: | 15 |
| MolWt: | 796.68 | Num_heavy_atoms: | 51 |
| TPSA: | 329.91 | 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 |
AD24390
Formula: C6H16O7P2S2
Smiles:
CCOP(=O)(S)OCC(O)COP(=O)(S)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 1 | FractionCSP3: | 1.0 |
| AlogP: | 2.14 | Num_rotatable_bonds: | 9 |
| MolWt: | 326.27 | Num_heavy_atoms: | 17 |
| TPSA: | 91.29 | NumAromaticRings: | 0 |
