Glycoside
GD039949
Name:
(3s)-citryl-coenzyme aFormula:
C27H42O22N7P3SSmiles:
CC(C)(COP(=O)(O)OP(=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)NCCSC(=O)C[C@](O)(CC(=O)O)C(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC(=O)O)C(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 29 | RingCount: | 3 |
| HBD: | 13 | FractionCSP3: | 0.63 |
| AlogP: | -2.65 | Num_rotatable_bonds: | 24 |
| MolWt: | 941.65 | Num_heavy_atoms: | 60 |
| TPSA: | 458.46 | 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 |
AD24603
Formula: C18H32O16N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCSC(=O)CC(O)(CC(=O)O)C(=O)O| HBA: | 18 | RingCount: | 0 |
| HBD: | 8 | FractionCSP3: | 0.72 |
| AlogP: | -1.18 | Num_rotatable_bonds: | 19 |
| MolWt: | 626.47 | Num_heavy_atoms: | 39 |
| TPSA: | 292.62 | NumAromaticRings: | 0 |
