Glycoside
...
GD008392

Name:
DIQUAFOSOL TETRASODIUM

Formula:
C18H22O23N4P4

Smiles:
O=c1ccn([C@H]2O[C@@H](COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@H]3O)[C@H](O)[C@H]2O)c(=O)[nH]1

Aglycone:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC.O=c1cc[nH]c(=O)[nH]1.O=c1cc[nH]c(=O)[nH]1

Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 27 RingCount: 4
HBD: 6 FractionCSP3: 0.56
AlogP: -6.72 Num_rotatable_bonds: 14
MolWt: 786.28 Num_heavy_atoms: 49
TPSA: 415.77 NumAromaticRings: 2

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
AD06703
Formula: C2H6O13P4

Smiles:
COP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OP(=O)([O-])OC
HBA: 13 RingCount: 0
HBD: 0 FractionCSP3: 1.0
AlogP: -1.8 Num_rotatable_bonds: 8
MolWt: 361.95 Num_heavy_atoms: 19
TPSA: 206.67 NumAromaticRings: 0

Sugarmoiety
SD00025

OC1OC(O)C(O)C1O.OC1OC(O)C(O)C1O