Glycoside
GD133892
Name:
2-[(4-{[(2-amino-4-oxo-1,4-dihydropteridin-6-yl)methyl]amino}phenyl)formamido]-4-{[5-({[6-({2-[(6-aminohexanamido)methyl]-4,5,6-trihydroxyoxan-3-yl}oxy)-4,5-dihydroxyoxan-2-yl]methyl}carbamoyl)pentyl]carbamoyl}butanoic acidFormula:
C43H63O15N11Smiles:
N=c1nc(O)c2nc(CNc3ccc(C(=O)NC(CCC(O)=NCCCCCC(O)=NCC4CC(O)C(O)C(OC5C(CN=C(O)CCCCCN)OC(O)C(O)C5O)O4)C(=O)O)cc3)cnc2[nH]1Aglycone:
CN=C(O)CCCCCN.CN=C(O)CCCCCN=C(O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(=N)nc(O)c3n2)cc1)C(=O)OSugarmoiety:
OC1CC(O)C(O)C(OC2C(O)OC(O)C(O)C2O)O1Other Identifiers
Properties
| HBA: | 26 | RingCount: | 5 |
| HBD: | 16 | FractionCSP3: | 0.6 |
| AlogP: | -0.28 | Num_rotatable_bonds: | 26 |
| MolWt: | 974.04 | Num_heavy_atoms: | 69 |
| TPSA: | 429.6 | NumAromaticRings: | 3 |
Unique Aglycone
AD54168
Formula: C7H16ON2
Smiles:
CN=C(O)CCCCCN| HBA: | 3 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.86 |
| AlogP: | 1.09 | Num_rotatable_bonds: | 5 |
| MolWt: | 144.22 | Num_heavy_atoms: | 10 |
| TPSA: | 58.61 | NumAromaticRings: | 0 |
AD54169
Formula: C26H33O6N9
Smiles:
CN=C(O)CCCCCN=C(O)CCC(NC(=O)c1ccc(NCc2cnc3[nH]c(=N)nc(O)c3n2)cc1)C(=O)O| HBA: | 15 | RingCount: | 3 |
| HBD: | 8 | FractionCSP3: | 0.38 |
| AlogP: | 2.22 | Num_rotatable_bonds: | 15 |
| MolWt: | 567.61 | Num_heavy_atoms: | 41 |
| TPSA: | 242.15 | NumAromaticRings: | 3 |
