{
"ark": "ark:/c7614/q4z892w19",
"cas": "134388-69-5",
"chemspider_id": 2338908,
"doi": "10.17614/Q4Z892W19",
"elements": [
"P",
"C",
"H",
"O",
"N"
],
"exact mass": 706.1261688860005,
"formula": "C21H28N10O14P2",
"inchi": "InChI=1S/C21H28N10O14P2/c22-16-11-18(26-7-25-16)31(21(27-11)28-29-24)20-15(35)13(33)10(44-20)6-42-47(39,40)45-46(37,38)41-5-9-12(32)14(34)19(43-9)30-3-1-2-8(4-30)17(23)36/h1,3-4,7,9-10,12-15,19-20,32-35H,2,5-6H2,(H2,23,36)(H,37,38)(H,39,40)(H2,22,25,26)/t9-,10-,12-,13-,14-,15-,19-,20-/m1/s1",
"inchikey": "TVIGBUPFTOPLFH-NAJQWHGHSA-N",
"iupac_name": "[[(2R,3S,4R,5R)-5-(8-azido-6-λ1-azanyl-purin-7-ium-9-yl)-3,4-dioxido-tetrahydrofuran-2-yl]methoxy-oxido-phosphoryl] [(2R,3S,4R,5R)-5-(5-λ1-azanylcarbonyl-3,6-dihydro-2H-pyridine-2,6-diylium-3-id-1-yl)-3,4-dioxido-tetrahydrofuran-2,4,5-triid-2-yl]methyl phosphate",
"molecular mass": 706.4531419999996,
"name": "[(2r,3s,4r,5r)-5-(6-amino-8-azido-purin-9-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate",
"pm7": {
"alpha": [
"470.971431",
"25.480671",
"37.102772",
"25.480671",
"464.403152",
"-41.303011",
"37.102772",
"-41.303011",
"385.739167"
],
"dipole": [
"-0.782",
"2.932",
"-3.301"
],
"dipoleMoment": 4.484,
"heatOfFormation": -2495.45757,
"homo": -8.399000000000001,
"lumo": -1.654,
"orbitals": [
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"4.70920",
"4.75226",
"4.78092",
"4.81625",
"4.89099",
"4.92248",
"4.98961",
"5.07386",
"5.07870",
"5.12668",
"5.14601",
"5.21752",
"5.27604",
"5.28752",
"5.32775",
"5.38611",
"5.41063",
"5.41260",
"5.42976",
"5.47780",
"5.49689",
"5.65492",
"5.67990",
"5.86490",
"5.94397",
"6.00810",
"6.15294",
"6.31304",
"6.60358",
"99.04099",
"99.20787",
"102.07862",
"103.63951",
"103.86932",
"107.99947",
"108.12768",
"111.71059",
"113.33704",
"113.54250"
],
"polarizability": 65.254212,
"rotational": [
"0.00273378",
"0.00210494",
"0.00176737"
],
"surfaceArea": 458.23,
"volume": 709.42
},
"pointGroup": "C1",
"pubchem_cid": 3081268,
"shortdoi": "10/f3bt94",
"smiles": "[N-]=[N+]=Nc1nc2c(n1[C@@H]1O[C@@H]([C@H]([C@H]1O)O)CO[P@@](=O)(O[P@@](=O)(OC[C@H]1O[C@H]([C@@H]([C@@H]1O)O)N1C=CCC(=C1)C(=O)N)O)O)ncnc2N",
"synonyms": [
"(a)-8-azido-nad+",
"8-azido-nad",
"[(2r,3s,4r,5r)-5-(6-amino-8-azido-9-purinyl)-3,4-dihydroxy-2-tetrahydrofuranyl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxy-2-tetrahydrofuranyl]methoxy-hydroxyphosphoryl] hydrogen phosphate",
"[(2r,3s,4r,5r)-5-(6-amino-8-azido-purin-9-yl)-3,4-dihydroxy-oxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-aminocarbonyl-4h-pyridin-1-yl)-3,4-dihydroxy-oxolan-2-yl]methoxy-hydroxy-phosphoryl] hydrogen phosphate",
"[(2r,3s,4r,5r)-5-(6-amino-8-azidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl [[(2r,3s,4r,5r)-5-(3-carbamoyl-4h-pyridin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] hydrogen phosphate",
"adenosine, 5'-(trihydrogen diphosphate), 8-azido-, p'-5'-ester with 1,4-dihydro-1-beta-d-ribofuranosyl-3-pyridinecarboxamide",
"nicotinamide 8-azidoadenine dinucleotide"
],
"tags": [
"enamine",
"alkene",
"hydrophilic",
"amide",
"alkyl",
"azo",
"tertiary_amine",
"aromatic",
"carbonyl",
"base",
"amine",
"donor",
"ring",
"acid",
"ether"
],
"wiki": ""
}