Glycoside
GD128954
Name:
2-(6-amino-9H-purin-9-yl)-4-{[3-(1H-imidazol-4-yl)prop-2-enoyl]oxy}-5-(methanesulfinylmethyl)oxolan-3-yl 3-(4-hydroxyphenyl)-2-methoxyprop-2-enoateFormula:
C27H27O8N7SSmiles:
COC(=Cc1ccc(O)cc1)C(=O)OC1C(OC(=O)C=Cc2cnc[nH]2)C(CS(C)=O)OC1n1cnc2c(N)ncnc21Aglycone:
COC(=Cc1ccc(O)cc1)C(=O)O.Nc1ncnc2c1N=C[N]2.O=C(O)C=Cc1cnc[nH]1Sugarmoiety:
CS(=O)CC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 15 | RingCount: | 5 |
| HBD: | 4 | FractionCSP3: | 0.26 |
| AlogP: | 1.34 | Num_rotatable_bonds: | 10 |
| MolWt: | 609.62 | Num_heavy_atoms: | 43 |
| TPSA: | 206.66 | 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 |
AD01915
Formula: C10H10O4
Smiles:
COC(=Cc1ccc(O)cc1)C(=O)O| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.1 |
| AlogP: | 1.46 | Num_rotatable_bonds: | 3 |
| MolWt: | 194.19 | Num_heavy_atoms: | 14 |
| TPSA: | 66.76 | NumAromaticRings: | 1 |
AD52232
Formula: C6H6O2N2
Smiles:
O=C(O)C=Cc1cnc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | 0.51 | Num_rotatable_bonds: | 2 |
| MolWt: | 138.13 | Num_heavy_atoms: | 10 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
