Glycoside
...
GD009517

Name:
None

Formula:
C44H49O19N6P

Smiles:
CC(=O)OCC1OC(OCCCOP(=O)(OCCC#N)OCC2OC(n3cnc4c(N)ncnc43)C(OC(=O)c3ccccc3)C2OC(=O)c2ccccc2)C(OC(C)=O)C(OC(C)=O)C1OC(C)=O

Aglycone:
COC(C)=O.COP(=O)(OCCC#N)OCCCO.Nc1ncnc2c1N=C[N]2.O=C(O)c1ccccc1.O=C(O)c1ccccc1

Sugarmoiety:
CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.OC1OC(O)C(O)C1O

Other Identifiers

Properties
HBA: 25 RingCount: 6
HBD: 2 FractionCSP3: 0.45
AlogP: 3.32 Num_rotatable_bonds: 22
MolWt: 996.87 Num_heavy_atoms: 70
TPSA: 323.66 NumAromaticRings: 4

Unique Aglycone
AD00002
Formula: C7H6O2

Smiles:
O=C(O)c1ccccc1
HBA: 2 RingCount: 1
HBD: 1 FractionCSP3: 0.0
AlogP: 1.38 Num_rotatable_bonds: 1
MolWt: 122.12 Num_heavy_atoms: 9
TPSA: 37.3 NumAromaticRings: 1
AD00017
Formula: C3H6O2

Smiles:
COC(C)=O
HBA: 2 RingCount: 0
HBD: 0 FractionCSP3: 0.67
AlogP: 0.18 Num_rotatable_bonds: 0
MolWt: 74.08 Num_heavy_atoms: 5
TPSA: 26.3 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
AD07455
Formula: C7H14O5NP

Smiles:
COP(=O)(OCCC#N)OCCCO
HBA: 6 RingCount: 0
HBD: 1 FractionCSP3: 0.86
AlogP: 1.07 Num_rotatable_bonds: 8
MolWt: 223.16 Num_heavy_atoms: 14
TPSA: 88.78 NumAromaticRings: 0

Sugarmoiety
SD01471

CC(=O)OC1C(O)OC(O)C(OC(C)=O)C1OC(C)=O.OC1OC(O)C(O)C1O