67359791 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 7 -1 16 1 1 1 2 2 3 3 4 4 5 5 6 7 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 14 15 15 16 17 17 17 18 18 19 19 20 21 21 23 24 24 24 25 25 25 26 26 26 27 27 28 28 29 29 31 32 33 19 20 17 40 18 41 21 55 27 28 22 16 16 20 22 23 24 25 26 29 31 32 23 30 22 30 30 58 59 32 33 31 18 19 34 20 35 21 36 37 38 39 48 27 42 43 28 44 45 29 46 47 49 50 51 52 53 54 33 56 57 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 17 2 18 19 34 1 1 18 3 20 17 35 2 1 19 1 17 21 36 1 1 20 1 9 18 37 1 1 1 5 255 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 8.4836 10.3804 11.0527 7.2103 3.3692 7.5605 0 0.5352 9.2926 3.3692 2.5032 10.1586 8.4266 9.2926 3.0032 0.7431 9.7926 10.1016 8.7926 9.2926 8.2048 8.4266 10.1586 4.2353 2.5032 3.3692 4.2353 2.5032 2.5032 9.2926 1.6942 3.3122 2.0032 9.5111 10.54 8.1802 8.7402 8.762 8.0339 10.1282 11.5134 4.4473 4.8459 1.8926 2.2912 3.5813 3.9798 10.6955 4.8459 4.4473 2.2912 1.8926 2.2912 1.8926 6.8458 3.9019 1.6388 9.8295 8.7556 4.8978 6.6579 4.5888 6.5533 6.8558 3.31 1.4079 3.0552 3.31 4.8558 2.3558 1.81 1.81 0.31 0.817 2.0771 5.8488 4.8978 5.8488 4.31 6.6579 2.81 2.81 5.3558 5.3558 3.8558 6.3558 6.3558 3.3558 1.31 1.768 1.768 0.817 6.4013 5.3362 5.7518 4.0285 6.9296 7.2538 7.2243 5.0036 4.7732 5.4635 5.4635 4.7732 3.2732 3.9635 3.12 6.2482 6.9384 6.9384 6.2482 3.9384 3.2482 7.0549 1.9596 0.3154 0 0 8 8 8 8 8 8 8 8 8 8 5 5 6 6 8 9 9 11 11 12 12 13 13 15 15 17 18 19 20 31 22 23 31 32 23 30 22 30 32 33 2 3 21 9 33 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 624 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC000000000000000000000000000001624000002C4000000000000000018000001E00140800000814E182062DB0175C5600A9001227770000802D1112A02140001830028358020088001F40000F0682930020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,3,5-triazin-2-one;4-[2-(5-nitro-1-imidazolyl)ethyl]morpholine IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>R</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,3,5-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-s-triazin-2-one;4-[2-(5-nitroimidazol-1-yl)ethyl]morpholine InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H14N4O3.C8H12N4O5/c14-13(15)9-7-10-8-12(9)2-1-11-3-5-16-6-4-11;9-7-10-2-12(8(16)11-7)6-5(15)4(14)3(1-13)17-6/h7-8H,1-6H2;2-6,13-15H,1H2,(H2,9,11,16)/t;3-,4-,5-,6-/m.1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SWHQWMPFUGQOOA-WKWWPMDXSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.18735982 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C17H26N8O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCN2C=NC=C2[N+](=O)[O-].C1=NC(=NC(=O)N1C2C(C(C(O2)CO)O)O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1COCCN1CCN2C=NC=C2[N+](=O)[O-].C1=NC(=NC(=O)N1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 217 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 470.18735982 33 4 4 0 0 0 0 0 2 -1