Chemical : (2,4-Dihydroxy-7,8-dimethylbenzo[g]pteridin-10(9aH)-yl)acetic acid--N~9~-ethyl-9H-purine-6,9-diamine--water (1/1/7)
Casrn : 78093-77-3 |
MolName : (2,4-Dihydroxy-7,8-dimethylbenzo[g]pteridin-10(9aH)-yl)acetic acid--N~9~-ethyl-9H-purine-6,9-diamine--water (1/1/7) |
MolecularFormula : C14H14N4O4.H2O.H2O.H2O.H2O.H2O.H2O.H2O.C7H10N6 |
Smiles : CCNn1c(ncnc2N)c2nc1.CC1=CC2N(CC(O)=O)c3nc(O)nc(O)c3N=C2C=C1C.O.O.O.O.O.O.O |
InChI : InChI=1S/C14H14N4O4.C7H10N6.7H2O/c1-6-3-8-9(4-7(6)2)18(5-10(19)20)12-11(15-8)13(21)17-14(22)16-12;1-2-12-13-4-11-5-6(8)9-3-10-7(5)13;;;;;;;/h3-4,9H,5H2,1-2H3,(H,19,20)(H2,16,17,21,22);3-4,12H,2H2,1H3,(H2,8,9,10);7*1H2/t9-;;;;;;;;/m0......../s1 |
InChIK : YJGCYCWZAMSUSY-VSRCKBLWSA-N |
CanonicalSyTyLFy : 94af9e7103755601 |
TotalMolweight : 606.592 |
Molweight : 302.289 |
MonoisotopicMass : 302.101506 |
CLogP : 0.0384 |
CLogS : -2.302 |
H Acceptors : 8 |
H Donors : 3 |
TotalSurfaceArea : 214.05 |
Relative PSA : 0.41738 |
PolarSurfaceArea : 119.14 |
Druglikeness : -3.3696 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.45455 |
Molecula Flexibility : 0.25096 |
Molecular Complexity : 0.93194 |
Fragments : 9 |
Non HAtoms : 22 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 1 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 1 |
Aromatic Atoms : 6 |
Sp3Atoms : 7 |
Aromatic Nitrogens : 2 |
BasicNitrogens : 2 |
AcidicOxygens : 1 |
StereoCon : racemate |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-45-8 | none | none | high | C7H9N | 107.155 | -10.018 |
| 100-67-4 | none | none | none | K.C6H5O | 93.1047 | -2.2548 |
| 1000339-13-8 | low | none | low | C7H10NO4ClS | 239.678 | -21.883 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 1000058-38-7 | none | none | none | C11H12N2O2 | 204.228 | -4.6529 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
| 1000296-70-7 | none | none | none | C19H27NO7S3 | 477.621 | 3.1322 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 10003-73-3 | none | none | none | HCl.C7H10N2 | 122.17 | -2.0712 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000018-39-2 | high | high | low | C13H20N2O2S | 268.38 | 1.9315 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000339-52-5 | none | none | none | C7H3N2O2F | 166.111 | -12.761 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 10001-30-6 | none | none | none | C17H14O4 | 282.294 | -0.8408 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100031-92-3 | none | none | high | C10H30OSi4 | 278.691 | -53.619 |
| 100008-84-2 | none | none | none | C22H14N2O2 | 338.365 | 3.1859 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 10001-51-1 | none | none | none | C9H18N2O | 170.255 | 5.9677 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 100-95-8 | none | none | none | Cl.C23H41N2O | 361.592 | -17.647 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 1000289-40-6 | none | none | none | C7H4N2Br2S | 307.997 | -2.2608 |
| 1000025-93-3 | none | none | none | C20H17NO4 | 335.358 | -1.6731 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100-17-4 | none | none | none | C7H7NO3 | 153.137 | -7.2945 |
| 1000-28-8 | none | none | none | C6H3OF11 | 300.067 | -44.343 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
2 Click to Load Molecule - (2,4-Dihydroxy-7,8-dimethylbenzo[g]pteridin-10(9aH)-yl)acetic acid--N~9~-ethyl-9H-purine-6,9-diamine--water (1/1/7)
| spacefill | wire | ball&stick | Iso-vdw | Opaque | Dot Surface| Dot Surface| Mep | Translucent | Spin | Label On| Off |
|