Glycoside
GD115060
Name:
NoneFormula:
C42H65O22N8P3S2Smiles:
CC(C)(COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)O)C(O)C(O)=NCCC(O)=NCCSC(=O)CC=CCCC=CC=CC=CC(SCC(N)C(=O)O)C(O)CCCC(=O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CC=CCCC=CC=CC=CC(SCC(N)C(=O)O)C(O)CCCC(=O)O.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 30 | RingCount: | 3 |
| HBD: | 15 | FractionCSP3: | 0.57 |
| AlogP: | 2.87 | Num_rotatable_bonds: | 36 |
| MolWt: | 1191.07 | Num_heavy_atoms: | 77 |
| TPSA: | 491.46 | NumAromaticRings: | 2 |
Unique Aglycone
AD00019
Formula: H3O4P
Smiles:
O=P(O)(O)O| HBA: | 4 | RingCount: | 0 |
| HBD: | 3 | FractionCSP3: | 0.0 |
| AlogP: | -0.93 | Num_rotatable_bonds: | 0 |
| MolWt: | 97.99 | Num_heavy_atoms: | 5 |
| TPSA: | 77.76 | NumAromaticRings: | 0 |
AD00058
Formula: C5H4N5
Smiles:
Nc1ncnc2c1N=C[N]2| HBA: | 5 | RingCount: | 2 |
| HBD: | 2 | FractionCSP3: | 0.0 |
| AlogP: | -0.03 | Num_rotatable_bonds: | 0 |
| MolWt: | 134.12 | Num_heavy_atoms: | 10 |
| TPSA: | 78.26 | NumAromaticRings: | 1 |
AD45450
Formula: C33H55O16N3P2S2
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)CC=CCCC=CC=CC=CC(SCC(N)C(=O)O)C(O)CCCC(=O)O| HBA: | 19 | RingCount: | 0 |
| HBD: | 10 | FractionCSP3: | 0.61 |
| AlogP: | 4.34 | Num_rotatable_bonds: | 31 |
| MolWt: | 875.89 | Num_heavy_atoms: | 56 |
| TPSA: | 325.62 | NumAromaticRings: | 0 |
