Glycoside
GD039040
Name:
[(1s,3r,3ar,6as)-3-(2-azanyl-6-oxidanylidene-1h-purin-9-yl)-5,5-bis(oxidanyl)-1,3,3a,4,6,6a-hexahydrocyclopenta[c]furan-1-yl]methyl [(2r,3s,4r,5r)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-2-(hydroxymethyl)-4-oxidanyl-oxolan-3-yl] hydrogen phosphateFormula:
C22H28O13N7PSmiles:
Nc1nc2c(ncn2[C@H]2O[C@H](COP(=O)(O)O[C@H]3[C@H](O)[C@H](n4ccc(=O)[nH]c4=O)O[C@@H]3CO)[C@@H]3CC(O)(O)C[C@@H]23)c(=O)[nH]1Aglycone:
Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C3CC(O)(O)CC32)c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 6 |
| HBD: | 9 | FractionCSP3: | 0.59 |
| AlogP: | -3.39 | Num_rotatable_bonds: | 8 |
| MolWt: | 629.48 | Num_heavy_atoms: | 43 |
| TPSA: | 299.59 | NumAromaticRings: | 3 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD24252
Formula: C13H18O8N5P
Smiles:
Nc1nc2c(ncn2C2OC(COP(=O)(O)O)C3CC(O)(O)CC32)c(=O)[nH]1| HBA: | 13 | RingCount: | 4 |
| HBD: | 7 | FractionCSP3: | 0.62 |
| AlogP: | -1.58 | Num_rotatable_bonds: | 4 |
| MolWt: | 403.29 | Num_heavy_atoms: | 27 |
| TPSA: | 206.04 | NumAromaticRings: | 2 |
