Glycoside
GD122445
Name:
{[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-2-[({[({2-[(3-{2-[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]ethoxy}-4,5,6-trihydroxyoxan-2-yl)methoxy]-3,5-dihydroxy-6-(hydroxymethyl)oxan-4-yl}oxy)(hydroxy)phosphoryl]oxy}methoxy)methyl]oxolan-3-yl]oxy}({[5-(4-amino-2-oxo-1,2-dihydropyrimidin-1-yl)-3-hydroxyoxolan-2-yl]methoxy}methoxy)phosphinic acidFormula:
C42H63O28N9P2Smiles:
N=c1ccn(C2CC(O)C(CCOC3C(COC4OC(CO)C(O)C(OP(=O)(O)OCOCC5OC(n6ccc(=N)nc6O)CC5OP(=O)(O)OCOCC5OC(n6ccc(=N)nc6O)CC5O)C4O)OC(O)C(O)C3O)O2)c(O)n1Aglycone:
N=c1ccn(C2CC(O)C(CCO)O2)c(O)n1.N=c1ccn(C2CC(O)C(COCOP(=O)(O)OC3CC(n4ccc(=N)nc4O)OC3COCOP(=O)(O)O)O2)c(O)n1Sugarmoiety:
OCC1OC(OCC2OC(O)C(O)C(O)C2O)C(O)C(O)C1OOther Identifiers
Properties
| HBA: | 37 | RingCount: | 8 |
| HBD: | 16 | FractionCSP3: | 0.71 |
| AlogP: | -5.56 | Num_rotatable_bonds: | 25 |
| MolWt: | 1203.95 | Num_heavy_atoms: | 81 |
| TPSA: | 542.13 | NumAromaticRings: | 3 |
Unique Aglycone
AD49337
Formula: C10H15O4N3
Smiles:
N=c1ccn(C2CC(O)C(CCO)O2)c(O)n1| HBA: | 7 | RingCount: | 2 |
| HBD: | 4 | FractionCSP3: | 0.6 |
| AlogP: | -0.9 | Num_rotatable_bonds: | 3 |
| MolWt: | 241.25 | Num_heavy_atoms: | 17 |
| TPSA: | 111.59 | NumAromaticRings: | 1 |
AD49338
Formula: C20H30O15N6P2
Smiles:
N=c1ccn(C2CC(O)C(COCOP(=O)(O)OC3CC(n4ccc(=N)nc4O)OC3COCOP(=O)(O)O)O2)c(O)n1| HBA: | 21 | RingCount: | 4 |
| HBD: | 8 | FractionCSP3: | 0.6 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 14 |
| MolWt: | 656.44 | Num_heavy_atoms: | 43 |
| TPSA: | 303.47 | NumAromaticRings: | 2 |
