IUPAC name
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C
Compound class
Vasodilator Agents;
Therapeutic area
Common name
Xanthinol
IUPAC name
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
SMILES
CN(CCO)CC(O)CN1C=NC2=C1C(=O)N(C)C(=O)N2C
INCHI
InChI=1S/C13H21N5O4/c1-15(4-5-19)6-9(20)7-18-8-14-11-10(18)12(21)17(3)13(22)16(11)2/h8-9,19-20H,4-7H2,1-3H3
FORMULA
C13H21N5O4
Common name
Xanthinol
IUPAC name
7-{2-hydroxy-3-[(2-hydroxyethyl)(methyl)amino]propyl}-1,3-dimethyl-2,3,6,7-tetrahydro-1H-purine-2,6-dione
Molecular weight
311.337
clogP
-1.280
clogS
-0.353
HBond Acceptor
6
HBond Donor
2
Total Polar Surface Area
105.52
Number of Rings
2
Rotatable Bond
6
| Drug ID | Common name | Structure CAS | SMILE | Frequency |
|---|---|---|---|---|
| FDBF00041 | ethanol |
|
CCO | 0.1474 |
| FDBF00042 | propan-2-ol |
|
CC(O)C | 0.0278 |
| FDBF00064 | N,N-dimethylmethanamine |
|
N(C)(C)C | 0.0371 |
| FDBF00066 | N-methylmethanamine |
|
N(C)C | 0.0914 |
| FDBF00287 | 2-(methylamino)ethanol |
|
C(CO)NC | 0.0089 |
| FDBF00292 | 2-(dimethylamino)ethanol |
|
CN(CCO)C | 0.0045 |
| FDBF02385 | (2R)-1-(methylamino)propan-2-ol |
|
CNCC(O)C | 0.0007 |
| FDBF04177 | (2R)-1-(dimethylamino)propan-2-ol |
|
N(C)(CC(O)C)C | 0.0003 |
8 ,
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