69822863 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 15 8 8 8 8 7 7 7 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 10 11 11 12 12 13 14 14 15 16 14 27 28 12 13 10 24 11 25 17 7 13 15 16 15 16 17 29 30 11 12 18 13 19 14 20 21 22 23 26 17 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 10 3 11 12 18 1 1 11 4 13 10 19 2 1 12 2 10 14 20 1 1 13 2 6 11 21 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 6.3031 5.0298 3.133 2.4608 6.3031 4.2208 5.0298 3.7208 4.9019 3.7208 3.4118 4.7208 4.2208 5.3086 3.4118 4.7208 5.3086 3.1085 3.3148 5.3332 3.6684 4.7514 5.4795 3.3852 2 2.8222 6.6676 6.5553 5.2663 4.2853 -3.1677 -1.5122 -3.2722 -1.2031 2.319 0.0756 0.6634 1.6145 3.337 -2.4632 -1.5122 -2.4632 -0.9244 -3.2722 0.6634 1.6145 2.4235 -2.3662 -0.8998 -2.3662 -0.6429 -3.544 -3.8682 -3.8386 -1.618 0.4718 -3.6693 -2.6013 3.8386 3.4018 8 8 8 8 8 5 5 6 6 6 6 7 8 8 10 11 12 13 7 15 16 15 16 3 4 14 6 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 307 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 3 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 00000371C073B802000000000000000000000000000162400000000000000000000000018000001E08180800100814E983060510064816002A000331340010800B1280A01540008800008358020088201E40000F0802130000B000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(phosphanylmethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(phosphinomethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide 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>S</I>)-3,4-dihydroxy-5-(phosphanylmethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(phosphanylmethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5S)-3,4-bis(oxidanyl)-5-(phosphanylmethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 1-[(2R,3R,4S,5S)-3,4-dihydroxy-5-(phosphinomethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C8H13N4O4P/c9-6(15)7-10-2-12(11-7)8-5(14)4(13)3(1-17)16-8/h2-5,8,13-14H,1,17H2,(H2,9,15)/t3-,4-,5-,8-/m1/s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 WUQAZWJRJPWEAY-AFCXAGJDSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2019.06.18 -2 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.06744191 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C8H13N4O4P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.19 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1C2C(C(C(O2)CP)O)O)C(=O)N SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C1=NC(=NN1[C@H]2[C@@H]([C@@H]([C@H](O2)CP)O)O)C(=O)N Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 124 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 260.06744191 17 4 4 0 0 0 0 0 1 -1