Chemical : (1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid
Casrn : 1246819-78-2 |
MolName : (1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid |
MolecularFormula : C11H10N5O2Cl |
Smiles : Nc(nc1Cl)nc2c1ncn2[C@H](C1)C=C[C@H]1C(O)=O |
InChI : InChI=1S/C11H10ClN5O2/c12-8-7-9(16-11(13)15-8)17(4-14-7)6-2-1-5(3-6)10(18)19/h1-2,4-6H,3H2,(H,18,19)(H2,13,15,16)/t5-,6-/m0/s1 |
InChIK : DDZCJFRPQWAWFC-WDSKDSINSA-N |
CanonicalSyTyLFy : eb0e152e23458ffd |
TotalMolweight : 279.686 |
Molweight : 279.686 |
MonoisotopicMass : 279.052302 |
CLogP : 0.5563 |
CLogS : -2.13 |
H Acceptors : 7 |
H Donors : 2 |
TotalSurfaceArea : 193.14 |
Relative PSA : 0.42037 |
PolarSurfaceArea : 106.92 |
Druglikeness : 0.92688 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52632 |
Molecula Flexibility : 0.26248 |
Molecular Complexity : 0.83928 |
Fragments : 1 |
Non HAtoms : 19 |
NonCHAtoms : 8 |
Electronegative Atoms : 8 |
StereoCenters : 2 |
Rotatable Bond : 2 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 4 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
AcidicOxygens : 1 |
StereoCon : this enantiomer |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100021-82-7 | none | none | none | H3O4P.C18H38N2O | 298.513 | -22.282 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100009-88-9 | none | none | none | C18H45N7 | 359.604 | -4.1108 |
| 1000-43-7 | high | high | high | C8H18Cl2Si | 213.223 | -31.848 |
| 10-31-2001 | none | none | none | C21H28NO6P | 421.428 | -10.542 |
| 10-00-4 | none | none | none | C28H34O8 | 498.57 | -4.8409 |
| 100-20-9 | high | none | low | C8H4O2Cl2 | 203.024 | -10.706 |
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 100-66-3 | high | none | high | C7H8O | 108.14 | -2.0846 |
| 100-57-2 | high | low | low | C6H6OHg | 294.703 | -2.3891 |
| 100027-90-5 | high | high | none | C20H26N2Cl2.HCl.HCl | 365.346 | 4.1664 |
| 100004-92-0 | none | none | none | C16H11NO2 | 249.268 | -1.5746 |
| 100-27-6 | low | none | none | C8H9NO3 | 167.163 | -9.2735 |
| 1000335-27-2 | none | none | none | C10H15N4OCl | 242.709 | 0.81574 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 100005-44-5 | high | none | low | C7H5O2ClS | 188.634 | -11.771 |
| 100021-81-6 | none | none | none | H3O4P.C20H42N2O | 326.566 | -22.282 |
| 1000018-51-8 | none | none | none | C10H10N2O2S2 | 254.333 | 1.3137 |
| 100027-33-6 | none | none | none | I.C21H27N2O | 323.458 | 3.6949 |
| 100003-81-4 | high | high | none | C8H7N2OClS | 214.676 | 1.4208 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 1000-87-9 | none | none | none | C7H12 | 96.1723 | -2.6557 |
| 10000-42-7 | high | high | low | C20H18N4O3 | 362.388 | -5.7793 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100021-46-3 | none | none | none | C9H11NO2 | 165.191 | -3.1955 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 1000-83-5 | low | high | high | C2H6N2OS | 106.149 | -2.264 |
| 10000-20-1 | none | low | high | C12H32N2Si2 | 260.572 | -64.51 |
| 10000-51-8 | none | none | none | C14H15NO3 | 245.277 | 0.10503 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 1000339-27-4 | none | none | none | C14H8N3O3Br | 346.14 | -5.8142 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100-69-6 | none | none | none | C7H7N | 105.14 | -4.4598 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000269-66-8 | none | none | none | C12H20N4 | 220.319 | 0.5423 |
| 1000-57-3 | high | none | low | C6H16SSn | 238.969 | -7.4261 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 100-38-9 | none | none | high | C6H15NS | 133.258 | 0.17671 |
| 100-23-2 | none | high | none | C8H10N2O2 | 166.179 | -5.0759 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 100-49-2 | none | none | none | C7H14O | 114.187 | -9.3679 |
| 1000018-48-3 | none | none | none | C12H15NO4S | 269.32 | 1.5148 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-79-8 | none | low | none | C6H12O3 | 132.158 | -9.8672 |
| 100-90-3 | none | none | none | C14H16N4O3S | 320.372 | 4.7301 |
| 100020-94-8 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 100001-06-7 | none | none | none | I.C20H28NO | 298.448 | -2.3411 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 1000339-32-1 | none | none | none | C11H14NF | 179.237 | 0.6275 |
| 1000269-51-1 | none | none | none | C13H12NO4B | 257.052 | -12.285 |
| 1000018-25-6 | none | none | none | C13H24N2O6S | 336.408 | -32.405 |
2 Click to Load Molecule - (1S,4R)-4-(2-Amino-6-chloro-9H-purin-9-yl)cyclopent-2-ene-1-carboxylic acid
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