Chemical : (1s)-1-[3-(3-amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-1,4-anhydro-d-ribitol
Casrn : 56889-16-8 |
MolName : (1s)-1-[3-(3-amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-1,4-anhydro-d-ribitol |
MolecularFormula : C14H21N3O8 |
Smiles : CN(C=C([C@@H]([C@@H]1O)O[C@H](CO)[C@H]1O)C(N1CCC(C(O)=O)N)=O)C1=O |
InChI : InChI=1S/C14H21N3O8/c1-16-4-6(11-10(20)9(19)8(5-18)25-11)12(21)17(14(16)24)3-2-7(15)13(22)23/h4,7-11,18-20H,2-3,5,15H2,1H3,(H,22,23)/t7?,8-,9-,10+,11-/m0/s1 |
InChIK : CTPQMQZKRWLMRA-GBHDRSIESA-N |
CanonicalSyTyLFy : 81f2acf941574de9 |
TotalMolweight : 359.334 |
Molweight : 359.334 |
MonoisotopicMass : 359.132867 |
CLogP : -5.6155 |
CLogS : -0.102 |
H Acceptors : 11 |
H Donors : 5 |
TotalSurfaceArea : 245.02 |
Relative PSA : 0.50563 |
PolarSurfaceArea : 173.86 |
Druglikeness : -9.2239 |
Mutagenic : low |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52 |
Molecula Flexibility : 0.52334 |
Molecular Complexity : 0.88227 |
Fragments : 1 |
Non HAtoms : 25 |
NonCHAtoms : 11 |
Electronegative Atoms : 11 |
StereoCenters : 5 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 15 |
Amides : 2 |
Amines : 1 |
AlkylAmines : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000018-26-7 | none | none | none | C16H23NO3 | 277.363 | -15.052 |
| 1000339-51-4 | none | none | none | C7H4NO4F | 185.11 | -8.2861 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 100-18-5 | none | none | none | C12H18 | 162.275 | -2.5088 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 100-19-6 | none | none | none | C8H7NO3 | 165.148 | -7.0365 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000160-96-2 | none | none | none | C24H28N2O3.C2H4O2 | 392.497 | 1.9926 |
| 100011-00-5 | none | none | none | C15H24O2 | 236.354 | -18.044 |
| 100007-54-3 | none | none | none | C28H30O13 | 574.533 | -1.9839 |
| 100-87-8 | none | none | none | C7H8O3S | 172.204 | -10.732 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 1000-00-6 | none | none | high | C10H26OSi2 | 218.487 | -62.76 |
| 100-05-0 | none | none | none | Cl.C6H4N3O2 | 150.117 | -9.1371 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-70-0 | none | low | high | C7H18N2Si2 | 186.406 | -43.673 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 1000018-70-1 | none | none | none | C15H18N2O6 | 322.316 | -6.5762 |
| 100012-49-5 | none | none | none | C10H2O4Br4 | 505.738 | -8.4981 |
| 100-74-3 | high | none | high | C6H13NO | 115.175 | 3.7593 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 1000018-21-2 | none | none | none | C17H25N3O6S | 399.467 | -41.344 |
| 1000269-65-7 | none | none | none | C12H19N3 | 205.304 | 0.25629 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 1000018-52-9 | none | none | none | C11H12N2O2S2 | 268.36 | 1.3179 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-76-5 | none | none | high | C7H13N | 111.187 | 3.5517 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100004-93-1 | none | high | none | C16H11NO2 | 249.268 | -1.5746 |
| 1000339-25-2 | none | none | none | C14H8N2OBrF | 319.133 | -1.9975 |
| 100005-79-6 | none | none | none | C12H9NS | 199.276 | -2.6106 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-04-9 | none | high | none | Cl.C8H10N3 | 148.188 | -2.0275 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 1000018-13-2 | none | none | none | C11H14NO2Br | 272.141 | -5.4951 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-83-4 | high | none | low | C7H6O2 | 122.123 | -4.1407 |
| 1000068-23-4 | none | low | none | C14H18NO5B | 291.11 | -44.603 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
2 Click to Load Molecule - (1s)-1-[3-(3-amino-3-carboxypropyl)-1-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-5-yl]-1,4-anhydro-d-ribitol
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