Glycoside
GD040162
Name:
p1-(5'-adenosyl)p5-(5'-thymidyl)pentaphosphateFormula:
C20H30O23N7P5Smiles:
Cc1cn([C@@H]2C[C@@H](O)[C@@H](CO[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)O[P@](=O)(O)OC[C@H]3O[C@H](n4cnc5c(N)ncnc54)[C@H](O)[C@@H]3O)O2)c(=O)[nH]c1=OAglycone:
COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 5 |
| HBD: | 11 | FractionCSP3: | 0.55 |
| AlogP: | -1.86 | Num_rotatable_bonds: | 16 |
| MolWt: | 891.36 | Num_heavy_atoms: | 55 |
| TPSA: | 445.51 | NumAromaticRings: | 3 |
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 |
AD09769
Formula: C11H21O20N2P5
Smiles:
COP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OP(=O)(O)OCC1OC(n2cc(C)c(=O)[nH]c2=O)CC1O| HBA: | 22 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.64 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 13 |
| MolWt: | 656.15 | Num_heavy_atoms: | 38 |
| TPSA: | 326.2 | NumAromaticRings: | 1 |
