Glycoside
GD141268
Name:
2-{[({[1-({3-[(2-{[5-(aminomethyl)-4-hydroxy-3-methoxyoxolan-2-yl]oxy}-1-carboxy-2-[5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]ethyl)amino]propyl}carbamoyl)-3-methylbutyl]carbamoyl}(2-imino-1,3-diazinan-4-yl)methyl)carbamoyl]amino}-3-methylbutanoic acidFormula:
C38H63O16N11Smiles:
COC1C(OC(C(NCCCN=C(O)C(CC(C)C)N=C(O)C(NC(O)=NC(C(=O)O)C(C)C)C2CCNC(=N)N2)C(=O)O)C2OC(n3ccc(O)nc3=O)C(O)C2O)OC(CN)C1OAglycone:
CC(C)CC(N=C(O)C(NC(O)=NC(C(=O)O)C(C)C)C1CCNC(=N)N1)C(O)=NCCCNC(CO)C(=O)O.O=c1nc(O)cc[nH]1Sugarmoiety:
COC1C(OOC2OC(O)C(O)C2O)OC(CN)C1OOther Identifiers
Properties
| HBA: | 27 | RingCount: | 4 |
| HBD: | 16 | FractionCSP3: | 0.74 |
| AlogP: | -3.36 | Num_rotatable_bonds: | 23 |
| MolWt: | 929.98 | Num_heavy_atoms: | 65 |
| TPSA: | 423.09 | NumAromaticRings: | 1 |
Unique Aglycone
AD15478
Formula: C4H4O2N2
Smiles:
O=c1nc(O)cc[nH]1| HBA: | 4 | RingCount: | 1 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.52 | Num_rotatable_bonds: | 0 |
| MolWt: | 112.09 | Num_heavy_atoms: | 8 |
| TPSA: | 65.98 | NumAromaticRings: | 1 |
AD51933
Formula: C24H44O8N8
Smiles:
CC(C)CC(N=C(O)C(NC(O)=NC(C(=O)O)C(C)C)C1CCNC(=N)N1)C(O)=NCCCNC(CO)C(=O)O| HBA: | 16 | RingCount: | 1 |
| HBD: | 11 | FractionCSP3: | 0.75 |
| AlogP: | -0.39 | Num_rotatable_bonds: | 17 |
| MolWt: | 572.66 | Num_heavy_atoms: | 40 |
| TPSA: | 264.57 | NumAromaticRings: | 0 |
