Glycoside
GD037667
Name:
2,2'-[(2-{[2-({[(2s,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]carbonyl}amino)ethyl]amino}-2-oxoethyl)imino]diacetic acid (non-preferred name)Formula:
C17H23O11N5Smiles:
O=C(O)CN(CC(=O)O)CC(=O)NCCNC(=O)[C@H]1O[C@H](n2ccc(=O)[nH]c2=O)[C@@H](O)[C@H]1OAglycone:
O=CNCCNC(=O)CN(CC(=O)O)CC(=O)O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 16 | RingCount: | 2 |
| HBD: | 7 | FractionCSP3: | 0.53 |
| AlogP: | -5.14 | Num_rotatable_bonds: | 11 |
| MolWt: | 473.4 | Num_heavy_atoms: | 33 |
| TPSA: | 240.59 | NumAromaticRings: | 1 |
Unique Aglycone
AD00106
Formula: C4H4O2N2
Smiles:
O=c1cc[nH]c(=O)[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.94 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.72 | NumAromaticRings: | 1 |
AD23690
Formula: C9H15O6N3
Smiles:
O=CNCCNC(=O)CN(CC(=O)O)CC(=O)O| HBA: | 9 | RingCount: | 0 |
| HBD: | 4 | FractionCSP3: | 0.56 |
| AlogP: | -2.68 | Num_rotatable_bonds: | 10 |
| MolWt: | 261.23 | Num_heavy_atoms: | 18 |
| TPSA: | 136.04 | NumAromaticRings: | 0 |
