Glycoside
GD039487
Name:
(2r)-sulfonatepropionyl-amino(dethia)-coaFormula:
C24H41O20N8P3SSmiles:
C[C@H](C(=O)NCCNC(=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]1OP(=O)(O)O)S(=O)(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(C)S(=O)(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 28 | RingCount: | 3 |
| HBD: | 12 | FractionCSP3: | 0.67 |
| AlogP: | -3.2 | Num_rotatable_bonds: | 21 |
| MolWt: | 886.62 | Num_heavy_atoms: | 56 |
| TPSA: | 430.03 | 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 |
AD24425
Formula: C15H31O14N3P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(=O)NCCC(=O)NCCNC(=O)C(C)S(=O)(=O)O| HBA: | 17 | RingCount: | 0 |
| HBD: | 7 | FractionCSP3: | 0.8 |
| AlogP: | -1.73 | Num_rotatable_bonds: | 16 |
| MolWt: | 571.44 | Num_heavy_atoms: | 35 |
| TPSA: | 264.19 | NumAromaticRings: | 0 |
