Chemical : (1,2,4)Triazino(3,4-f)purine-7(4H)-acetic acid, 1-ethyl-1,6,8,9-tetrahydro-9-methyl-6,8-dioxo-3-phenyl-, ethyl ester
Casrn : 105774-55-8 |
MolName : (1,2,4)Triazino(3,4-f)purine-7(4H)-acetic acid, 1-ethyl-1,6,8,9-tetrahydro-9-methyl-6,8-dioxo-3-phenyl-, ethyl ester |
MolecularFormula : C20H22N6O4 |
Smiles : CCN(c1nc(N(C)C(N(CC(OCC)=O)C2=O)=O)c2n1C1)N=C1c1ccccc1 |
InChI : InChI=1S/C20H22N6O4/c1-4-26-19-21-17-16(24(19)11-14(22-26)13-9-7-6-8-10-13)18(28)25(20(29)23(17)3)12-15(27)30-5-2/h6-10H,4-5,11-12H2,1-3H3 |
InChIK : YQIPZRKYFGZWER-UHFFFAOYSA-N |
CanonicalSyTyLFy : fa1b01cf4d68702a |
TotalMolweight : 410.433 |
Molweight : 410.433 |
MonoisotopicMass : 410.170254 |
CLogP : 2.791 |
CLogS : -3.192 |
H Acceptors : 10 |
TotalSurfaceArea : 302.92 |
Relative PSA : 0.2942 |
PolarSurfaceArea : 100.34 |
Druglikeness : 0.61153 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.5 |
Molecula Flexibility : 0.3254 |
Molecular Complexity : 0.97874 |
Fragments : 1 |
Non HAtoms : 30 |
NonCHAtoms : 10 |
Electronegative Atoms : 10 |
Rotatable Bond : 6 |
Rings Closures : 4 |
Small Rings : 4 |
Aromatic Rings : 2 |
Aromatic Atoms : 11 |
Sp3Atoms : 8 |
Symmetricatoms : 2 |
Amides : 2 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 1 |
StereoCon : |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100010-99-9 | none | none | none | C11H24O2 | 188.31 | -23.185 |
| 1000018-07-4 | none | none | none | C14H13N3O | 239.277 | 1.9531 |
| 1000-16-4 | none | none | none | C13H30NO3P | 279.359 | -34.244 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 100005-68-3 | none | none | none | C13H12O4 | 232.234 | -4.9451 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000-22-2 | low | high | low | C6H14O2FPS | 200.213 | -11.052 |
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000018-59-6 | none | none | low | C10H15O2BrS | 279.197 | -14.078 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 1000-44-8 | high | high | low | C7H7Cl | 126.586 | -8.5908 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 1000-67-5 | none | none | high | C4H9O4S.Na | 153.177 | -10.412 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100004-78-2 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100017-22-9 | high | high | high | C5H8O2 | 100.117 | -8.1063 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 10003-94-8 | none | none | none | C9H16N2O18P4 | 564.118 | -31.509 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 100009-99-2 | low | high | none | C21H25NO4 | 355.433 | 2.9337 |
| 1000018-40-5 | low | high | none | C11H16N2O2S | 240.326 | 1.4856 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100-29-8 | none | none | none | C8H9NO3 | 167.163 | -8.928 |
| 100018-96-0 | high | high | none | C20H39O2I | 438.428 | -31.232 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000000-13-4 | high | high | high | C21H28O12 | 472.441 | -0.17986 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 1000-63-1 | none | none | high | C8H18O | 130.23 | -19.78 |
| 1000017-92-4 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000339-29-6 | none | none | none | C14H15N2OBr | 307.19 | -5.8756 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
2 Click to Load Molecule - (1,2,4)Triazino(3,4-f)purine-7(4H)-acetic acid, 1-ethyl-1,6,8,9-tetrahydro-9-methyl-6,8-dioxo-3-phenyl-, ethyl ester
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