Chemical : Potassium 9-[5-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine
Casrn : 35170-28-6 |
MolName : Potassium 9-[5-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine |
MolecularFormula : K.C10H13N5O7P |
Smiles : Nc1c2ncn([C@@H]([C@@H]3O)O[C@H](COP([O-])(O)=O)[C@H]3O)c2ncn1.[K+] |
InChI : InChI=1S/C10H14N5O7P.K/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(22-10)1-21-23(18,19)20;/h2-4,6-7,10,16-17H,1H2,(H2,11,12,13)(H2,18,19,20);/q;+1/p-1/t4-,6-,7+,10+;/m1./s1 |
InChIK : WADAUMZGCLRVDM-GWTUSTGNSA-M |
CanonicalSyTyLFy : 12ece0c94d6df943 |
TotalMolweight : 385.313 |
Molweight : 346.215 |
MonoisotopicMass : 346.055262 |
CLogP : -6.4014 |
CLogS : -0.745 |
H Acceptors : 12 |
H Donors : 4 |
TotalSurfaceArea : 222.47 |
Relative PSA : 0.6547 |
PolarSurfaceArea : 198.71 |
Druglikeness : -32.398 |
Mutagenic : none |
Tumorigenic : none |
Reproductive Effective : none |
Irritant : none |
Nasty Functions : |
Shape Index : 0.52174 |
Molecula Flexibility : 0.41664 |
Molecular Complexity : 0.88922 |
Fragments : 2 |
Non HAtoms : 23 |
NonCHAtoms : 13 |
Electronegative Atoms : 13 |
StereoCenters : 5 |
Rotatable Bond : 4 |
Rings Closures : 3 |
Small Rings : 3 |
Aromatic Rings : 2 |
Aromatic Atoms : 9 |
Sp3Atoms : 12 |
Aromatic Nitrogens : 4 |
BasicNitrogens : 1 |
AcidicOxygens : 2 |
StereoCon : unknown chirality |
| CAS Number | Mutagenic | Tumorigenic | Irritant | Molecule Formula | Mol Weight | Druglikeness |
|---|---|---|---|---|---|---|
| 1000-23-3 | high | high | low | C4H6O4Cl2Sn | 307.704 | -8.6766 |
| 100-63-0 | high | high | none | C6H8N2 | 108.144 | -4.3224 |
| 100021-84-9 | high | high | high | H3O4P.C18H36O2.C2H8N2 | 284.482 | -25.216 |
| 1000018-24-5 | none | none | none | C12H18N4O3 | 266.3 | -0.33651 |
| 100-01-6 | none | none | none | C6H6N2O2 | 138.126 | -7.2389 |
| 100-40-3 | none | none | high | C8H12 | 108.183 | -9.1684 |
| 100-14-1 | high | high | low | C7H6NO2Cl | 171.583 | -7.5061 |
| 1000-40-4 | high | none | low | C10H24S2Sn | 327.143 | -7.0269 |
| 100033-28-1 | low | none | high | C6H9N7 | 179.186 | -2.3035 |
| 100-81-2 | none | none | none | C8H11N | 121.182 | -2.1005 |
| 100-47-0 | high | none | high | C7H5N | 103.124 | -6.0498 |
| 1000010-11-6 | none | none | none | C28H44N2O2 | 440.669 | -21.689 |
| 1000279-69-5 | none | none | none | C20H19N2O3ClS | 402.901 | 5.7907 |
| 100-68-5 | none | none | none | C7H8S | 124.207 | -1.735 |
| 100007-57-6 | none | none | none | C72H113N19O24S6 | 1821.19 | -13.821 |
| 100004-95-3 | none | none | none | C13H11NO3 | 229.234 | -1.3547 |
| 100007-67-8 | high | none | low | C5H7OClF2 | 156.559 | -12.702 |
| 017257-81-7 | none | none | none | C6H10O2 | 114.143 | 0.9106 |
| 10001-08-8 | none | none | high | C11H22N2O | 198.309 | -3.1037 |
| 100028-43-1 | none | none | none | Br.C21H35N2 | 315.523 | -2.5218 |
| 1000018-06-3 | none | none | none | C8H8N3Br | 226.077 | 0.34749 |
| 10-13-2009 | none | none | none | C15H14O5 | 274.271 | -1.4702 |
| 1000120-98-8 | high | none | high | C230H305N67O122P19S19 | 7158.06 | -20.81 |
| 1000018-23-4 | none | none | none | C12H17N3O3 | 251.285 | 2.8124 |
| 10003-42-6 | none | none | none | C11H11NO4 | 221.211 | -4.7046 |
| 1000068-42-7 | none | none | none | C10H11NO3BrFS | 324.169 | -2.2263 |
| 1000-36-8 | none | none | none | C11H25O3P | 236.29 | -27.011 |
| 1000339-26-3 | none | none | none | C14H7N2OBrCl2 | 370.033 | -0.59356 |
| 100-62-9 | low | none | none | C7H7N | 105.14 | -1.1924 |
| 100-00-5 | none | none | none | C6H4NO2Cl | 157.556 | -7.4592 |
| 100-52-7 | high | high | high | C7H6O | 106.124 | -4.225 |
| 100020-95-9 | high | none | low | C12H17OCl | 212.719 | -11.962 |
| 100004-79-3 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-51-6 | high | high | high | C7H8O | 108.14 | -2.2456 |
| 100031-88-7 | none | none | high | C10H30O3Si4 | 310.689 | -53.619 |
| 100-06-1 | none | none | none | C9H10O2 | 150.176 | -1.6836 |
| 1000068-25-6 | none | none | none | C13H15NO4BF | 279.074 | -46.077 |
| 10001-82-8 | none | none | none | C24H26N4O5S | 482.559 | 9.4242 |
| 100033-59-8 | none | none | none | C8H16N2 | 140.229 | 0.9406 |
| 1000166-63-1 | none | high | none | C20H23N8O2Br | 487.361 | -0.90793 |
| 1000160-75-7 | none | none | low | C14H17O2BS | 260.164 | -20.35 |
| 1000-30-2 | none | none | high | C9H16O | 140.225 | -7.4662 |
| 100-53-8 | none | high | high | C7H8S | 124.207 | -6.3177 |
| 100-93-6 | high | high | high | C19H18N2O2S | 338.43 | -12.848 |
| 100009-92-5 | none | none | none | C20H23NO4 | 341.406 | 4.6216 |
| 100-41-4 | high | high | high | C8H10 | 106.167 | -2.68 |
| 1000017-94-6 | none | none | none | C8H5N2O2Cl | 196.593 | 2.9136 |
| 100-07-2 | high | high | low | C8H7O2Cl | 170.595 | -10.49 |
| 100004-54-4 | none | high | none | C4H8Te | 183.708 | -3.9699 |
| 100-61-8 | high | none | none | C7H9N | 107.155 | -0.23765 |
| 100-28-7 | high | low | low | C7H4N2O3 | 164.12 | -21.552 |
| 100020-83-5 | none | none | low | C7H11O3B | 153.972 | -20.814 |
| 100-10-7 | none | high | high | C9H11NO | 149.192 | -1.8715 |
| 1000-90-4 | none | none | none | Zn.C4H7OS2.C4H7OS2 | 135.231 | -2.7683 |
| 1000284-35-4 | none | none | high | C16H24O4 | 280.363 | -11.936 |
| 100013-07-8 | none | none | none | C18H32B.Li | 259.263 | -11.013 |
| 1000018-71-2 | none | none | high | C14H19N3O4 | 293.322 | -2.5213 |
| 10003-67-5 | none | none | none | C33H62O6 | 554.849 | -22.973 |
| 100004-94-2 | none | none | none | C13H11NO2 | 213.235 | -1.5864 |
| 100-86-7 | none | none | none | C10H14O | 150.22 | -2.4187 |
2 Click to Load Molecule - Potassium 9-[5-O-(hydroxyphosphinato)pentofuranosyl]-9H-purin-6-amine
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