Glycoside
GD039102
Name:
(2s)-2-amino-6-{[(1z)-1-{[(2r,3r,4s,5r)-5-({[(r)-{[(r)-{[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methoxy}(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]oxy}methyl)-3,4-dihydroxytetrahydrofuran-2-yl]sulfanyl}ethylidene]amino}hexanoic acidFormula:
C23H37O15N7P2SSmiles:
CC(=NCCCC[C@@H](N)C(=O)O)S[C@H]1O[C@H](CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]2O[C@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)[C@H](O)[C@@H]1OAglycone:
CC(S)=NCCCCC(N)C(=O)O.COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 22 | RingCount: | 4 |
| HBD: | 11 | FractionCSP3: | 0.7 |
| AlogP: | -1.54 | Num_rotatable_bonds: | 16 |
| MolWt: | 745.6 | Num_heavy_atoms: | 48 |
| TPSA: | 346.97 | NumAromaticRings: | 2 |
Unique Aglycone
AD00050
Formula: C2H8O7P2
Smiles:
COP(=O)(O)OP(=O)(O)OC| HBA: | 7 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.5 | Num_rotatable_bonds: | 4 |
| MolWt: | 206.03 | Num_heavy_atoms: | 11 |
| TPSA: | 102.29 | 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 |
AD24282
Formula: C8H16O2N2S
Smiles:
CC(S)=NCCCCC(N)C(=O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.75 |
| AlogP: | 0.92 | Num_rotatable_bonds: | 6 |
| MolWt: | 204.29 | Num_heavy_atoms: | 13 |
| TPSA: | 75.68 | NumAromaticRings: | 0 |
