Glycoside
GD038304
Name:
[(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl (3r)-4-[(3-{[2-(ethylsulfanyl)ethyl]amino}-3-oxopropyl)amino]-3-hydroxy-2,2-dimethyl-4-oxobutyl dihydrogen diphosphate (non-preferred name)Formula:
C23H39O13N7P2SSmiles:
CCSCCNC(=O)CCNC(=O)[C@@H](O)C(C)(C)COP(=O)(O)OP(=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 20 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.7 |
| AlogP: | -0.96 | Num_rotatable_bonds: | 18 |
| MolWt: | 715.62 | Num_heavy_atoms: | 46 |
| TPSA: | 300.03 | NumAromaticRings: | 2 |
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 |
AD23955
Formula: C14H30O10N2P2S
Smiles:
CCSCCNC(=O)CCNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 12 | RingCount: | 0 |
| HBD: | 5 | FractionCSP3: | 0.86 |
| AlogP: | 0.63 | Num_rotatable_bonds: | 15 |
| MolWt: | 480.41 | Num_heavy_atoms: | 29 |
| TPSA: | 180.72 | NumAromaticRings: | 0 |
