Glycoside
GD038701
Name:
coa-s-acetyl 5-bromotryptamineFormula:
C33H47O17N9P3SBrSmiles:
CC(C)(CO[P@](=O)(O)O[P@](=O)(O)OC[C@H]1O[C@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1OP(=O)(O)O)[C@@H](O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12Aglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.52 |
| AlogP: | 0.74 | Num_rotatable_bonds: | 24 |
| MolWt: | 1046.68 | Num_heavy_atoms: | 64 |
| TPSA: | 391.45 | NumAromaticRings: | 4 |
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 |
AD24106
Formula: C24H37O11N4P2SBr
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSCC(=O)NCCc1c[nH]c2ccc(Br)cc12| HBA: | 15 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.54 |
| AlogP: | 2.21 | Num_rotatable_bonds: | 19 |
| MolWt: | 731.5 | Num_heavy_atoms: | 43 |
| TPSA: | 225.61 | NumAromaticRings: | 2 |
