Glycoside
GD039677
Name:
2-[4-((2-amino-4-oxo-3,4-dihydro-pyrido[3,2-d]pyrimidin-6-ylmethyl)-{3-[5-carbamoyl-3-(3,4- dihydroxy-5-phosphonooxymethyl-tetrahydro-furan-2-yl)-3h-imidazol-4-yl]-acryloyl}-amino)-benzoylamino]- pentanedioic acidFormula:
C32H34O15N9PSmiles:
NC(=O)c1ncn([C@H]2O[C@H](COP(=O)(O)O)[C@H](O)[C@@H]2O)c1C=CC(=O)N(Cc1ccc2nc(N)[nH]c(=O)c2n1)c1ccc(C(=O)N[C@H](CCC(=O)O)C(=O)O)cc1Aglycone:
COP(=O)(O)O.NC(=O)C1=C(C=CC(=O)N(Cc2ccc3nc(N)[nH]c(=O)c3n2)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[N]C=N1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 5 |
| HBD: | 12 | FractionCSP3: | 0.28 |
| AlogP: | -1.78 | Num_rotatable_bonds: | 16 |
| MolWt: | 815.65 | Num_heavy_atoms: | 57 |
| TPSA: | 386.03 | NumAromaticRings: | 4 |
Unique Aglycone
AD00079
Formula: CH5O4P
Smiles:
COP(=O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 2 | FractionCSP3: | 1.0 |
| AlogP: | -0.27 | Num_rotatable_bonds: | 1 |
| MolWt: | 112.02 | Num_heavy_atoms: | 6 |
| TPSA: | 66.76 | NumAromaticRings: | 0 |
AD24505
Formula: C27H24O8N9
Smiles:
NC(=O)C1=C(C=CC(=O)N(Cc2ccc3nc(N)[nH]c(=O)c3n2)c2ccc(C(=O)NC(CCC(=O)O)C(=O)O)cc2)[N]C=N1| HBA: | 17 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.15 |
| AlogP: | -0.62 | Num_rotatable_bonds: | 12 |
| MolWt: | 602.54 | Num_heavy_atoms: | 44 |
| TPSA: | 278.22 | NumAromaticRings: | 3 |
