Chemical : (1R)-1,4-Anhydro-2-deoxy-1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol
Casrn : 65358-16-9 |
MolName : (1R)-1,4-Anhydro-2-deoxy-1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol |
MolecularFormula : C11H16N2O5 |
Smiles : CN(C=C([C@@H](C1)O[C@H](CO)[C@H]1O)C(N1C)=O)C1=O |
InChI : InChI=1S/C11H16N2O5/c1-12-4-6(10(16)13(2)11(12)17)8-3-7(15)9(5-14)18-8/h4,7-9,14-15H,3,5H2,1-2H3/t7-,8-,9+/m1/s1 |
InChIK : VUFZJLBBVTWRKA-HLTSFMKQSA-N |
CanonicalSyTyLFy : 12ba4510d40c0eee |
TotalMolweight : 256.257 |
Molweight : 256.257 |
MonoisotopicMass : 256.105923 |
CLogP : -1.6558 |
CLogS : -0.509 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 179.55 |
Relative PSA : 0.38641 |
PolarSurfaceArea : 90.31 |
Druglikeness : 1.3763 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.55556 |
Molecula Flexibility : 0.38866 |
Molecular Complexity : 0.8218 |
Fragments : 1 |
Non HAtoms : 18 |
NonCHAtoms : 7 |
Electronegative Atoms : 7 |
StereoCenters : 3 |
Rotatable Bond : 2 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 10 |
Amides : 2 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000339-33-2 | none | none | none | C10H11NClF | 199.655 | 0.76 |
| 100-09-4 | none | none | none | C8H8O3 | 152.149 | -1.597 |
| 1000269-67-9 | none | none | none | C13H22N4 | 234.346 | 0.99367 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100023-32-3 | high | high | none | CH3O4S.C20H19N2O | 303.384 | 0.7545 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100-39-0 | high | high | none | C7H7Br | 171.037 | -7.8241 |
| 100031-98-9 | none | none | high | C12H29O4F3Si4 | 406.696 | -100.78 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100031-76-3 | none | none | none | C30H44NO8P | 577.652 | -46.719 |
| 1000339-23-0 | none | none | none | C6H5N2O2Br | 217.022 | -3.3311 |
| 1000018-50-7 | none | none | none | C13H16N2O4 | 264.28 | -7.3568 |
| 1000-86-8 | none | none | none | C7H12 | 96.1723 | -10.397 |
| 100020-34-6 | none | none | none | C13H18S2 | 238.418 | -0.23079 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 100-55-0 | none | none | none | C6H7NO | 109.128 | -1.9045 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000018-22-3 | none | none | none | C16H22N3O4Br | 400.272 | -33.051 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100021-05-4 | none | none | none | C21H28O2 | 312.451 | 0.95307 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 1000018-44-9 | none | none | none | C13H16N2O5 | 280.279 | -2.3885 |
| 100-16-3 | low | high | none | C6H7N3O2 | 153.141 | -9.8627 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 10002-37-6 | none | none | none | C9H16N2O | 168.239 | -3.8085 |
| 1000018-58-5 | none | none | none | C6H4NBr2Cl | 285.366 | -3.6 |
| 100-12-9 | none | none | none | C8H9NO2 | 151.164 | -7.7443 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100033-12-3 | none | none | none | C11H10N3O2Br | 296.123 | -13.354 |
| 1000339-22-9 | none | none | none | C8H5NO4F2 | 217.127 | -8.0943 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100010-21-7 | none | none | none | C14H21NO | 219.327 | -4.2999 |
| 100-46-9 | none | none | none | C7H9N | 107.155 | -2.0712 |
| 1000-50-6 | none | none | high | C6H15ClSi | 150.724 | -84.768 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 1000-68-6 | none | none | none | C3H9NO3S2 | 171.24 | -3.0843 |
| 1000025-59-1 | none | none | none | C14H11O3Cl | 262.691 | -1.449 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 100-56-1 | high | low | low | C6H5ClHg | 313.149 | -2.3575 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100-92-5 | none | none | none | C11H17N | 163.263 | 1.1672 |
| 1000171-05-0 | none | none | none | C27H37O3P | 440.562 | -24.592 |
| 100002-29-7 | none | none | none | C12H18N2O3 | 238.286 | 2.8956 |
| 1000269-68-0 | none | none | none | C14H24N4 | 248.373 | 0.99367 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000025-92-2 | none | none | none | C20H16N2O2 | 316.359 | -6.3825 |
| 100-99-2 | none | none | low | C12H27Al | 198.328 | -22.009 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
2 Click to Load Molecule - (1R)-1,4-Anhydro-2-deoxy-1-(1,3-dimethyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl)-D-erythro-pentitol
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