Chemical : Cytidine 5'-(trihydrogen diphosphate), potassium salt
Casrn : 98072-15-2 |
MolName : Cytidine 5'-(trihydrogen diphosphate), potassium salt |
MolecularFormula : K.C9H14N3O11P2 |
Smiles : NC(C=CN1[C@@H]([C@@H]2O)O[C@H](COP([O-])(OP(O)(O)=O)=O)[C@H]2O)=NC1=O.[K+] |
InChI : InChI=1S/C9H15N3O11P2.K/c10-5-1-2-12(9(15)11-5)8-7(14)6(13)4(22-8)3-21-25(19,20)23-24(16,17)18;/h1-2,4,6-8,13-14H,3H2,(H,19,20)(H2,10,11,15)(H2,16,17,18);/q;+1/p-1/t4-,6-,7+,8+;/m1./s1 |
InChIK : KRNQTRRVIBMIDI-YVJQLCIZSA-M |
CanonicalSyTyLFy : addda522d6c09a5 |
TotalMolweight : 441.266 |
Molweight : 402.168 |
MonoisotopicMass : 402.010361 |
CLogP : -10.043 |
CLogS : 1.925 |
H Acceptors : 14 |
H Donors : 5 |
TotalSurfaceArea : 246.77 |
Relative PSA : 0.70547 |
PolarSurfaceArea : 244.12 |
Druglikeness : -41.795 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.56 |
Molecula Flexibility : 0.62709 |
Molecular Complexity : 0.84284 |
Fragments : 2 |
Non HAtoms : 25 |
NonCHAtoms : 16 |
Electronegative Atoms : 16 |
StereoCenters : 5 |
Rotatable Bond : 6 |
Rings Closures : 2 |
Small Rings : 2 |
Sp3Atoms : 15 |
Symmetricatoms : 1 |
Amides : 1 |
BasicNitrogens : 1 |
AcidicOxygens : 3 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 1000-84-6 | none | none | high | C4H9NO | 87.1215 | -6.3779 |
| 1000339-55-8 | none | none | none | C9H7O2F3 | 204.147 | -12.197 |
| 100022-13-7 | none | none | none | HCl.C20H21NO4 | 339.39 | 2.3133 |
| 1000198-80-0 | none | none | none | C11H14NF | 179.237 | -0.04876 |
| 1000-91-5 | none | none | high | C5H14OSi | 118.251 | -35.679 |
| 1000198-76-4 | none | none | none | C11H12NF3 | 215.217 | -5.8988 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 100-73-2 | high | none | none | C6H8O2 | 112.128 | -6.3422 |
| 10-35-5 | none | none | none | C4H6O2BrF | 184.992 | -23.473 |
| 100019-64-5 | none | none | none | C9H10N2O7FP | 308.157 | -34.083 |
| 100-65-2 | high | none | none | C6H7NO | 109.128 | -1.548 |
| 1000018-56-3 | none | none | none | C7H4N3O2Br | 242.032 | -0.39052 |
| 100012-67-7 | high | high | high | C12H12O5 | 236.222 | -19.846 |
| 1000017-93-5 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 10002-06-9 | none | none | none | C10H8N3ClS | 237.714 | 2.0874 |
| 100027-27-8 | none | none | none | CH3I.C20H24N2 | 292.425 | 3.4994 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 1000339-34-3 | none | none | none | C11H12N3OBr | 282.14 | -5.9074 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-49-4 | none | none | none | C14H19NO5S | 313.373 | 2.5797 |
| 100-58-3 | none | none | none | Br.C6H5Mg | 101.411 | -2.3575 |
| 100-21-0 | high | none | high | C8H6O4 | 166.132 | -1.8442 |
| 100-11-8 | low | high | none | C7H6NO2Br | 216.034 | -13.162 |
| 100-94-7 | none | none | none | Cl.C16H20N | 226.342 | -1.9788 |
| 100010-02-4 | none | none | none | C14H23NO | 221.343 | -6.1109 |
| 10001-52-2 | high | high | none | C11H10N6O3S | 306.305 | 6.7202 |
| 100-50-5 | none | none | high | C7H10O | 110.155 | -9.6048 |
| 100-77-6 | none | none | none | C6H4N2Cl.Cl | 139.565 | -4.1248 |
| 100021-85-0 | none | high | high | H3O4P.C16H32O2.C2H8N2 | 256.428 | -25.216 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-45-6 | none | none | high | C8H14O2F2 | 180.193 | -28.199 |
| 100007-62-3 | none | none | high | C8H13NO | 139.197 | -8.1398 |
| 1000303-67-2 | none | none | none | C6H8N2O | 124.143 | 2.717 |
| 1000017-98-0 | none | none | none | C8H4N2O2BrCl | 275.489 | -2.5326 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 1000160-97-3 | none | none | none | C24H28N2O3.C11H8O3 | 392.497 | 1.9926 |
| 1000296-71-8 | none | none | high | C19H27NO8S3 | 493.62 | -2.9952 |
| 100007-87-2 | none | none | none | C16H9N2OBr | 325.164 | 0.88714 |
| 100-75-4 | high | high | high | C5H10N2O | 114.147 | -0.86877 |
| 1000-41-5 | none | none | low | C10H18O | 154.252 | -9.05 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-25-4 | none | none | none | C6H4N2O4 | 168.108 | -7.74 |
| 100007-40-7 | none | none | none | C31H42N4O7 | 582.695 | -0.42167 |
| 100-22-1 | high | high | none | C10H16N2 | 164.251 | 0.40939 |
| 100009-23-2 | none | none | high | C17H22 | 226.362 | -9.7346 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000339-54-7 | none | none | none | C9H7O2F3 | 204.147 | -11.176 |
| 100008-36-4 | none | none | none | C17H22O2 | 258.36 | -5.6379 |
| 100-26-5 | none | none | none | C7H5NO4 | 167.12 | -1.5746 |
| 10002-30-9 | none | none | none | C12H9NOS | 215.275 | 0.083087 |
| 100-85-6 | none | none | none | HO.C10H16N | 150.244 | -2.6575 |
| 100-33-4 | none | none | none | C19H24N4O2 | 340.426 | -7.2784 |
| 100-89-0 | none | none | low | C18H36O6B2 | 370.1 | -16.157 |
| 1000-77-7 | high | high | none | HCl.C6H15NO6S2 | 261.318 | 1.5333 |
| 10003-95-9 | none | none | none | C10H18N2O17P4 | 562.146 | -25.989 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |