Glycoside
GD124335
Name:
{[5-(6-amino-9H-purin-9-yl)-2-({[({[3-({2-[(2-{[3,7-dimethyl-9-(2,6,6-trimethylcyclohex-1-en-1-yl)nona-2,4,6,8-tetraenoyl]sulfanyl}ethyl)carbamoyl]ethyl}carbamoyl)-3-hydroxy-2,2-dimethylpropoxy](hydroxy)phosphoryl}oxy)(hydroxy)phosphoryl]oxy}methyl)-4-hydroxyoxolan-3-yl]oxy}phosphonic acidFormula:
C41H62O17N7P3SSmiles:
CC(C=CC1=C(C)CCCC1(C)C)=CC=CC(C)=CC(=O)SCCN=C(O)CCN=C(O)C(O)C(C)(C)COP(=O)(O)OP(=O)(O)OCC1OC(n2cnc3c(N)ncnc32)C(O)C1OP(=O)(O)OAglycone:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C.Nc1ncnc2c1N=C[N]2.O=P(O)(O)OSugarmoiety:
OC1OC(O)C(O)C1OOther Identifiers
Properties
| HBA: | 24 | RingCount: | 4 |
| HBD: | 10 | FractionCSP3: | 0.56 |
| AlogP: | 5.88 | Num_rotatable_bonds: | 24 |
| MolWt: | 1049.97 | Num_heavy_atoms: | 69 |
| TPSA: | 370.61 | 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 |
AD50221
Formula: C32H52O11N2P2S
Smiles:
COP(=O)(O)OP(=O)(O)OCC(C)(C)C(O)C(O)=NCCC(O)=NCCSC(=O)C=C(C)C=CC=C(C)C=CC1=C(C)CCCC1(C)C| HBA: | 13 | RingCount: | 1 |
| HBD: | 5 | FractionCSP3: | 0.59 |
| AlogP: | 7.35 | Num_rotatable_bonds: | 19 |
| MolWt: | 734.79 | Num_heavy_atoms: | 48 |
| TPSA: | 204.77 | NumAromaticRings: | 0 |
