Glycoside
...
GD037566

Name:
None

Formula:
C21H25O7N5

Smiles:
CCC(=O)OC[C@@H]1O[C@](C#N)(c2ccc3c(N)ncnn23)[C@H](OC(=O)CC)[C@H]1OC(=O)CC

Aglycone:
CCC(=O)O.CCC(=O)O.CCC(=O)OC.Nc1ncnn2cccc12

Sugarmoiety:
N#CC1(O)OC(CO)OC1O

Other Identifiers

Properties
HBA: 12 RingCount: 3
HBD: 2 FractionCSP3: 0.52
AlogP: 1.03 Num_rotatable_bonds: 8
MolWt: 459.46 Num_heavy_atoms: 33
TPSA: 168.13 NumAromaticRings: 2

Unique Aglycone
AD00155
Formula: C3H6O2

Smiles:
CCC(=O)O
HBA: 2 RingCount: 0
HBD: 1 FractionCSP3: 0.67
AlogP: 0.48 Num_rotatable_bonds: 1
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 37.3 NumAromaticRings: 0
AD04957
Formula: C4H8O2

Smiles:
CCC(=O)OC
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.75
AlogP: 0.57 Num_rotatable_bonds: 1
MolWt: 88.11 Num_heavy_atoms: 6
TPSA: 26.3 NumAromaticRings: 0
AD05072
Formula: C6H6N4

Smiles:
Nc1ncnn2cccc12
HBA: 4 RingCount: 2
HBD: 2 FractionCSP3: 0.0
AlogP: 0.31 Num_rotatable_bonds: 0
MolWt: 134.14 Num_heavy_atoms: 10
TPSA: 56.21 NumAromaticRings: 2

Sugarmoiety
SD03125

N#CC1(O)OC(CO)OC1O