60172959 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 16 8 8 8 8 8 8 7 7 7 7 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 2 2 3 3 4 4 5 5 6 8 8 8 9 10 10 11 11 11 12 12 12 13 13 14 14 15 16 16 17 18 20 20 20 21 21 21 7 20 21 14 15 12 28 13 29 16 31 19 9 15 17 18 17 18 19 32 33 13 14 22 15 23 16 24 25 26 27 30 19 34 35 36 37 38 39 2 1 1 1 1 1 1 1 1 1 1 2 1 1 1 2 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 3 13 14 22 1 1 13 4 15 12 23 2 1 14 2 12 16 24 1 1 15 2 8 13 25 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 8.0705 3.0298 1.133 0.4608 4.3031 4.3031 8.9365 2.2208 3.0298 1.7208 2.9019 1.7208 1.4118 2.7208 2.2208 3.3086 1.4118 2.7208 3.3086 7.2045 8.0705 1.1085 1.3148 3.3332 2.7732 2.7514 3.4795 1.3852 0 0.8222 4.6676 3.2663 2.2853 7.5145 6.6676 6.8945 7.4505 8.0705 8.6905 4.145 2.3561 0.596 2.6651 0.7005 6.1872 4.645 3.9438 4.5316 5.4827 7.2052 1.405 2.3561 1.405 2.9438 0.596 4.5316 5.4827 6.2917 4.645 3.145 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 0.1989 7.7068 7.27 5.1819 4.955 4.108 3.145 2.525 3.145 8 8 8 8 8 5 5 6 6 8 8 9 10 10 12 13 14 15 9 17 18 17 18 3 4 16 8 0 Compound Canonicalized 5 2012.05.21 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 333 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E073B800400000000000000000000000000162400000000000000000000000018000001E04180800000814E1830687100648160A2A000331344010800B1280A01540008800008358020088201E40000F0802130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 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]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide;methylsulfinylmethane InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H12N4O5.C2H6OS/c9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8;1-4(2)3/h2-5,8,13-15H,1H2,(H2,9,16);1-2H3/t3-,4-,5-,8-;/m1./s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 PYZPARCHHWCUFX-UHSSARMYSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.09470548 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C10H18N4O6S Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.34 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)C.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 CS(=O)C.C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 180 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 322.09470548 21 4 4 0 0 0 0 0 2 -1