Glycoside
GD040504
Name:
(2r,3r,4s,5s,6r)-3,4-dihydroxy-5-[(e)-({3-hydroxy-2-methyl-5-[(phosphonooxy)methyl]pyridin-4-yl}methylidene)amino]-6-methyloxan-2-yl [(2r,3s,4r,5r)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2h)-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen diphosphate (non-preferred name)Formula:
C23H33O20N4P3Smiles:
Cc1ncc(COP(=O)(O)O)c(C=N[C@H]2[C@H](O)[C@H](O)[C@H](OP(=O)(O)OP(=O)(O)OC[C@H]3O[C@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)O[C@@H]2C)c1OAglycone:
COP(=O)(O)OP(=O)(O)O.Cc1ncc(COP(=O)(O)O)c(C=N)c1O.O=c1cc[nH]c(=O)[nH]1Sugarmoiety:
CC1OOC(O)C(O)C1O.OCC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.57 |
| AlogP: | -2.62 | Num_rotatable_bonds: | 13 |
| MolWt: | 778.45 | Num_heavy_atoms: | 50 |
| TPSA: | 368.77 | NumAromaticRings: | 2 |
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 |
AD00305
Formula: CH6O7P2
Smiles:
COP(=O)(O)OP(=O)(O)O| HBA: | 7 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 1.0 |
| AlogP: | -0.16 | Num_rotatable_bonds: | 3 |
| MolWt: | 192.0 | Num_heavy_atoms: | 10 |
| TPSA: | 113.29 | NumAromaticRings: | 0 |
AD23938
Formula: C8H11O5N2P
Smiles:
Cc1ncc(COP(=O)(O)O)c(C=N)c1O| HBA: | 7 | RingCount: | 1 |
| HBD: | 4 | FractionCSP3: | 0.25 |
| AlogP: | 0.7 | Num_rotatable_bonds: | 4 |
| MolWt: | 246.16 | Num_heavy_atoms: | 16 |
| TPSA: | 123.73 | NumAromaticRings: | 1 |
