{
"ark": "ark:/c7614/q4222rz7k",
"cas": null,
"chemspider_id": "",
"doi": "10.17614/Q4222RZ7K",
"elements": [
"C",
"H",
"O",
"N",
"P",
"S"
],
"exact mass": 425.00424924,
"formula": "C10H12N5O10PS",
"inchi": "InChI=1S/C10H12N5O7P.O3S/c11-8-5-9(13-2-12-8)15(3-14-5)10-7(17)6(16)4(20-10)1-19-23(18)21-22-23;1-4(2)3/h2-4,6-7,10,16-17H,1,11H2;/t4-,6-,7-,10-;/m0./s1\n",
"inchikey": "JNJNDKLOLWRZND-DEGSGYPDSA-O",
"iupac_name": "(2S,3S,4R,5S)-2-(6-aminopurine-1,3,7-triium-9-yl)-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]tetrahydrofuran-3,4-diol; sulfur trioxide",
"molecular mass": 425.2685,
"name": "(2S,3S,4R,5S)-2-(6-aminopurine-1,3,7-triium-9-yl)-5-[(3-oxo-1,2,3λ5-dioxaphosphiran-3-yl)oxymethyl]tetrahydrofuran-3,4-diol; sulfur trioxide",
"pm7": {
"alpha": [
"256.644199",
"20.602690",
"-31.470756",
"20.602690",
"255.461780",
"-6.712723",
"-31.470756",
"-6.712723",
"212.702063"
],
"dipole": [
"1.636",
"0.785",
"-2.336"
],
"dipoleMoment": 2.958,
"heatOfFormation": -1421.12598,
"homo": -9.038,
"lumo": -0.713,
"orbitals": [
"-47.09652",
"-38.90866",
"-37.97061",
"-36.88728",
"-34.36665",
"-33.60468",
"-32.25596",
"-31.83048",
"-31.02793",
"-30.86733",
"-30.13659",
"-29.52826",
"-29.06226",
"-28.90166",
"-28.38397",
"-27.32296",
"-26.77758",
"-26.20274",
"-24.83205",
"-23.67631",
"-23.23551",
"-23.14556",
"-22.34918",
"-21.29528",
"-20.76413",
"-19.50290",
"-19.14720",
"-19.02716",
"-18.63582",
"-18.15960",
"-17.69189",
"-17.48566",
"-17.08858",
"-16.86862",
"-16.50154",
"-16.33221",
"-16.27502",
"-15.95299",
"-15.72883",
"-15.56402",
"-15.49265",
"-15.40615",
"-15.37466",
"-15.30579",
"-15.09311",
"-14.69267",
"-14.46083",
"-14.22977",
"-14.06931",
"-13.94198",
"-13.52893",
"-13.31729",
"-13.28034",
"-13.21054",
"-13.07884",
"-12.98887",
"-12.73748",
"-12.62595",
"-12.59318",
"-12.43261",
"-12.07511",
"-12.00753",
"-11.89308",
"-11.79081",
"-11.51604",
"-11.30884",
"-11.18439",
"-10.90078",
"-10.84080",
"-10.75522",
"-10.53840",
"-10.28783",
"-10.23335",
"-9.03806",
"-0.71253",
"-0.54070",
"-0.51831",
"-0.34086",
"-0.13199",
"0.74638",
"0.78203",
"0.89951",
"0.94342",
"1.35658",
"1.39642",
"1.77661",
"1.83524",
"1.97873",
"2.15582",
"2.18130",
"2.43735",
"2.46469",
"2.69941",
"2.90950",
"3.05125",
"3.18921",
"3.25913",
"3.36962",
"3.41559",
"3.48271",
"3.75527",
"3.91260",
"4.03575",
"4.04366",
"4.14989",
"4.20347",
"4.30701",
"4.45861",
"4.65791",
"4.73929",
"4.90486",
"4.98945",
"5.13640",
"5.24994",
"5.29212",
"5.37048",
"5.43429",
"5.45430",
"5.48213",
"5.52658",
"5.67786",
"5.75487",
"6.13007",
"6.19488",
"6.59161",
"102.87083",
"103.03649",
"103.67611",
"104.08721",
"104.40302"
],
"polarizability": 35.800685,
"rotational": [
"0.00658958",
"0.00364256",
"0.00287346"
],
"surfaceArea": 354.16,
"volume": 404.88
},
"pointGroup": "C1",
"pubchem_cid": "",
"shortdoi": "10/f3dq7z",
"smiles": "O[C@H]1[C@@H](O)[C@@H](O[C@@H]1N1C=[N]=C2C1=[N]=[CH]=[N]=C2N)COP1(=O)OO1.O=S(=O)=O",
"synonyms": "",
"tags": [
"hydrophilic",
"alkyl",
"aromatic",
"base",
"donor",
"ring",
"ether"
],
"wiki": ""
}