Glycoside
GD037677
Name:
(2s,3r,4r,5s,6r)-3-(acetylamino)-4,5-dihydroxy-6-(hydroxymethyl)tetrahydro-2h-thiopyran-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxytetrahydrofuran-2-yl]methyl dihydrogen diphosphateFormula:
C17H27O16N3P2SSmiles:
CC(=O)N[C@H]1[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]2O[C@H](n3ccc(=O)[nH]c3=O)[C@H](O)[C@@H]2O)S[C@H](CO)[C@H](O)[C@@H]1OAglycone:
COP(=O)(O)OP(=O)(O)OC1SC(CO)C(O)C(O)C1NC(C)=O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 19 | RingCount: | 3 |
| HBD: | 9 | FractionCSP3: | 0.71 |
| AlogP: | -3.93 | Num_rotatable_bonds: | 10 |
| MolWt: | 623.42 | Num_heavy_atoms: | 39 |
| TPSA: | 296.63 | 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 |
AD00688
Formula: C9H19O11NP2S
Smiles:
COP(=O)(O)OP(=O)(O)OC1SC(CO)C(O)C(O)C1NC(C)=O| HBA: | 12 | RingCount: | 1 |
| HBD: | 6 | FractionCSP3: | 0.89 |
| AlogP: | -1.47 | Num_rotatable_bonds: | 7 |
| MolWt: | 411.26 | Num_heavy_atoms: | 24 |
| TPSA: | 192.08 | NumAromaticRings: | 0 |
