Glycoside
...
GD019841

Name:
THROMBIN APTAMER

Formula:
C150H187O103N57P14

Smiles:
Cc1cn([C@@H]2C[C@H](OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3OP(=O)(O)OC[C@@H]3O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H](O)[C@H]3O)[C@H](COP(=O)(O)O[C@@H]3C[C@H](n4cc(C)c(=O)[nH]c4=O)O[C@H]3COP(=O)(O)O[C@@H]3[C@H](COP(=O)(O)O[C@@H]4[C@H](COP(=O)(O)O[C@@H]5C[C@H](n6cc(C)c(=O)[nH]c6=O)O[C@H]5COP(=O)(O)O[C@@H]5[C@H](COP(=O)(O)O[C@@H]6C[C@H](n7cc(C)c(=O)[nH]c7=O)O[C@H]6COP(=O)(O)O[C@@H]6[C@H](COP(=O)(O)O[C@@H]7[C@H](COP(=O)(O)O[C@@H]8C[C@H](n9cc(C)c(=O)[nH]c9=O)O[C@H]8COP(=O)(O)O[C@@H]8C[C@H](n9cc(C)c(=O)[nH]c9=O)O[C@H]8COP(=O)(O)O[C@@H]8[C@H](COP(=O)(O)O[C@@H]9[C@H](CO)O[C@H](n%10cnc%11c(=O)[nH]c(N)nc%11%10)[C@H]9O)O[C@H](n9cnc%10c(=O)[nH]c(N)nc%109)[C@H]8O)O[C@H](n8cnc9c(=O)[nH]c(N)nc98)[C@H]7O)O[C@H](n7cnc8c(=O)[nH]c(N)nc87)[C@H]6O)O[C@H](n6cnc7c(=O)[nH]c(N)nc76)[C@H]5O)O[C@H](n5cnc6c(=O)[nH]c(N)nc65)[C@H]4O)O[C@H](n4cnc5c(=O)[nH]c(N)nc54)[C@H]3O)O2)c(=O)[nH]c1=O

Aglycone:
COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2.Nc1nc2c(c(=O)[nH]1)N=C[N]2

Sugarmoiety:
OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1

Other Identifiers

Properties
HBA: 160 RingCount: 39
HBD: 58 FractionCSP3: 0.54
AlogP: -16.99 Num_rotatable_bonds: 86
MolWt: 4870.08 Num_heavy_atoms: 324
TPSA: 2277.09 NumAromaticRings: 24

Unique Aglycone
AD00079
Formula: CH5O4P

Smiles:
COP(=O)(O)O
HBA: 4 RingCount: 0
HBD: 2 FractionCSP3: 1.0
AlogP: -0.27 Num_rotatable_bonds: 1
MolWt: 112.02 Num_heavy_atoms: 6
TPSA: 66.76 NumAromaticRings: 0
AD00207
Formula: C5H4ON5

Smiles:
Nc1nc2c(c(=O)[nH]1)N=C[N]2
HBA: 6 RingCount: 2
HBD: 3 FractionCSP3: 0.0
AlogP: -0.74 Num_rotatable_bonds: 0
MolWt: 150.12 Num_heavy_atoms: 11
TPSA: 98.23 NumAromaticRings: 1
AD01892
Formula: C11H18O11N2P2

Smiles:
COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O
HBA: 13 RingCount: 2
HBD: 4 FractionCSP3: 0.64
AlogP: -0.63 Num_rotatable_bonds: 7
MolWt: 416.22 Num_heavy_atoms: 26
TPSA: 186.61 NumAromaticRings: 1
AD02242
Formula: C21H31O18N4P3

Smiles:
COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)OC1CC(n2cc(C)c(=O)[nH]c2=O)OC1COP(=O)(O)O
HBA: 22 RingCount: 4
HBD: 6 FractionCSP3: 0.62
AlogP: -0.98 Num_rotatable_bonds: 13
MolWt: 720.41 Num_heavy_atoms: 46
TPSA: 306.46 NumAromaticRings: 2

Sugarmoiety
SD01711

OC1OC(O)C(O)C1O.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OC1OC(O)C(O)O1.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)C1O.OCC1OC(O)C(O)O1