Glycoside
GD140408
Name:
2-(2-{2-[2-(2-amino-3-hydroxypropanamido)acetamido]acetamido}-3-[({7-methyl-2,4-dioxo-10-[2,3,4-trihydroxy-5-(phosphonooxy)pentyl]-2H,3H,4H,10H-benzo[g]pteridin-8-yl}methyl)sulfanyl]propanamido)-3-(4-hydroxyphenyl)propanoic acidFormula:
C36H46O17N9PSSmiles:
Cc1cc2nc3c(O)nc(=O)nc-3n(CC(O)C(O)C(O)COP(=O)(O)O)c2cc1CSCC(N=C(O)CN=C(O)CN=C(O)C(N)CO)C(O)=NC(Cc1ccc(O)cc1)C(=O)OAglycone:
Cc1cc2nc3c(O)nc(=O)nc-3n(C)c2cc1CSCC(N=C(O)CN=C(O)CN=C(O)C(N)CO)C(O)=NC(Cc1ccc(O)cc1)C(=O)OSugarmoiety:
O=P(O)(O)OCC(O)C(O)C(O)OOther Identifiers
Properties
| HBA: | 26 | RingCount: | 4 |
| HBD: | 15 | FractionCSP3: | 0.42 |
| AlogP: | -1.35 | Num_rotatable_bonds: | 23 |
| MolWt: | 939.85 | Num_heavy_atoms: | 64 |
| TPSA: | 442.49 | NumAromaticRings: | 2 |
Unique Aglycone
AD56619
Formula: C32H37O10N9S
Smiles:
Cc1cc2nc3c(O)nc(=O)nc-3n(C)c2cc1CSCC(N=C(O)CN=C(O)CN=C(O)C(N)CO)C(O)=NC(Cc1ccc(O)cc1)C(=O)O| HBA: | 19 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.34 |
| AlogP: | 0.99 | Num_rotatable_bonds: | 16 |
| MolWt: | 739.77 | Num_heavy_atoms: | 52 |
| TPSA: | 315.04 | NumAromaticRings: | 2 |
