Glycoside
GD039024
Name:
(2r,3s,4s)-5-({[(acetylcarbamoyl)amino]methyl}[(3s,4r)-6-amino-3,4-dimethylhexyl]amino)-2,3,4-trihydroxypentyl [(2r,3s,4r,5r)-5-(6-amino-9h-purin-9-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphate (non-preferred name)Formula:
C27H49O15N9P2Smiles:
CC(=O)NC(=O)NCN(CC[C@@H](C)[C@H](C)CCN)C[C@@H](O)[C@@H](O)[C@@H](O)COP(=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OAglycone:
CC(=O)NC(=O)NCN(C)CCC(C)C(C)CCN.COP(=O)(O)O[PH](=O)O.Nc1ncnc2c1N=C[N]2Sugarmoiety:
OC(O)C(O)C(O)O.OOCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.74 |
| AlogP: | -2.52 | Num_rotatable_bonds: | 21 |
| MolWt: | 801.68 | Num_heavy_atoms: | 53 |
| TPSA: | 369.75 | 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 |
AD02733
Formula: CH6O6P2
Smiles:
COP(=O)(O)O[PH](=O)O| HBA: | 6 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | 0.13 | Num_rotatable_bonds: | 3 |
| MolWt: | 176.0 | Num_heavy_atoms: | 9 |
| TPSA: | 93.06 | NumAromaticRings: | 0 |
AD24243
Formula: C13H28O2N4
Smiles:
CC(=O)NC(=O)NCN(C)CCC(C)C(C)CCN| HBA: | 6 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.85 |
| AlogP: | 0.73 | Num_rotatable_bonds: | 8 |
| MolWt: | 272.39 | Num_heavy_atoms: | 19 |
| TPSA: | 87.46 | NumAromaticRings: | 0 |
