Glycoside
GD039723
Name:
5'-o-[(s)-{[(s)-[(3r)-4-({(1e)-3-[(2-{[(2s)-2-carboxybutanoyl]sulfanyl}ethyl)amino]-3-oxoprop-1-en-1-yl}amino)-3-hydroxy-2,2-dimethyl-4-oxobutoxy](hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl]adenosine 3'-(dihydrogen phosphate)Formula:
C26H40O19N7P3SSmiles:
CC[C@H](C(=O)O)C(=O)SCCNC(=O)C=CNC(=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]1OP(=O)(O)OAglycone:
CCC(C(=O)O)C(=O)SCCNC(=O)C=CNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 3 |
| HBD: | 11 | FractionCSP3: | 0.58 |
| AlogP: | -1.1 | Num_rotatable_bonds: | 21 |
| MolWt: | 879.63 | Num_heavy_atoms: | 56 |
| TPSA: | 400.93 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | 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 |
AD24516
Formula: C17H30O13N2P2S
Smiles:
CCC(C(=O)O)C(=O)SCCNC(=O)C=CNC(=O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OC| HBA: | 15 | RingCount: | 0 |
| HBD: | 6 | FractionCSP3: | 0.65 |
| AlogP: | 0.37 | Num_rotatable_bonds: | 16 |
| MolWt: | 564.44 | Num_heavy_atoms: | 35 |
| TPSA: | 235.09 | NumAromaticRings: | 0 |
