32014 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 15 8 8 8 8 8 8 7 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 2 2 2 2 3 3 4 5 6 6 7 9 9 9 10 10 11 11 12 12 13 13 13 14 14 14 15 15 16 16 17 18 18 19 21 23 20 4 5 7 8 15 17 14 18 16 30 31 17 19 20 20 21 19 23 22 23 22 33 34 15 16 24 18 25 17 26 27 28 29 21 22 32 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 14 4 16 15 24 2 1 15 3 14 18 25 1 1 16 6 17 14 26 2 1 17 3 9 16 27 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 7.8448 3.31 5.9883 4.176 3.31 6.2989 2.31 2.81 7.5719 9.1017 7.9493 9.6441 10.8008 5.042 5.042 5.9883 6.5719 4.176 8.1555 8.1555 9.106 9.8503 8.6936 5.132 5.132 6.6008 6.8536 3.7775 4.5746 5.8849 2 8.5657 11.2623 10.9287 -2.1032 0.1521 -1.1526 0.6521 -0.8479 1.4073 0.1521 1.0181 -0.3479 -0.8479 1.4353 1.7925 0.5033 0.1521 -0.8479 0.4568 -0.3479 -1.3479 0.4568 -1.1526 0.1462 0.814 2.1032 0.9973 -1.6931 0.553 -0.9002 -1.8229 -1.8229 1.8688 -0.3849 2.7098 0.9174 -0.1033 8 8 8 8 8 8 8 8 6 5 5 6 8 8 9 9 10 10 11 11 12 12 14 15 16 17 19 21 19 20 20 21 19 23 22 23 24 25 6 9 21 22 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 532 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 3 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 1 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371C073B8020010000000000000000000000001624000002C480000000000005801F800001E0050082000181CE1970605F0BF4C1710A0410661648080802D1110A001502028541083580240C8401E44080F0002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6R,7R,7aS)-6-(6-amino-8-bromo-purin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6R,7R,7aS)-6-(6-amino-8-bromo-9-purinyl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4<I>a</I><I>R</I>,6<I>R</I>,7<I>R</I>,7<I>a</I><I>S</I>)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-4<I>a</I>,6,7,7<I>a</I>-tetrahydro-4<I>H</I>-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6R,7R,7aS)-6-(6-amino-8-bromopurin-9-yl)-2-hydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6R,7R,7aS)-6-(6-azanyl-8-bromanyl-purin-9-yl)-2-oxidanyl-2-oxidanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 (4aR,6R,7R,7aS)-6-(6-amino-8-bromo-purin-9-yl)-2-hydroxy-2-keto-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphorin-7-ol InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C10H11BrN5O6P/c11-10-15-4-7(12)13-2-14-8(4)16(10)9-5(17)6-3(21-9)1-20-23(18,19)22-6/h2-3,5-6,9,17H,1H2,(H,18,19)(H2,12,13,14)/t3-,5-,6-,9-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 DVKQVRZMKBDMDH-UUOKFMHZSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -1.5 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.96303 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C10H11BrN5O6P Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 408.10 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1C2C(C(C(O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=NC=NC(=C4N=C3Br)N)O)OP(=O)(O1)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 155 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 406.96303 23 4 4 0 0 0 0 0 1 -1