67565524 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 60 61 62 63 64 65 66 67 15 8 8 8 8 8 8 8 8 8 7 7 7 7 7 7 7 6 6 6 6 6 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 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 7 9 9 10 11 11 11 12 12 12 13 14 14 15 15 16 16 16 17 17 17 18 18 19 19 20 20 21 21 22 22 23 24 25 25 26 26 26 27 27 27 29 29 30 31 31 33 34 35 35 36 36 37 37 38 39 39 39 6 7 8 13 18 21 19 50 20 51 25 53 59 60 32 39 32 18 22 23 13 22 24 26 23 30 28 30 28 56 57 33 34 58 19 40 20 41 21 42 25 43 44 45 24 28 46 47 27 48 49 29 32 52 31 33 54 34 35 55 36 37 61 38 62 38 63 64 65 66 67 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 2 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 2 1 1 2 1 2 1 1 1 1 2 1 1 1 1 1 18 2 11 19 40 1 1 19 3 18 20 41 3 1 20 4 19 21 42 3 1 21 2 20 25 43 1 1 27 26 29 32 52 3 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 60 61 62 63 64 65 66 67 7.0019 6.975 4.437 5.7188 8.6996 7.9804 7.2081 6.7957 5.6874 6.8441 5.7127 5.7127 6.0234 3.9005 3.0344 3.9005 2.5893 6.0234 5.437 6.0262 6.9767 6.2963 4.7665 4.7665 7.7867 5.3555 5.1493 3.9005 4.1988 3.0344 3.894 5.8936 3.394 2.894 4.394 2.394 3.894 2.894 6.4317 5.4108 5.1565 6.4653 7.5286 6.7572 6.7572 7.3415 8.1343 4.7417 5.9084 4.1279 6.1345 5.7386 9.2018 2.4975 3.394 3.3635 4.4374 2 8.173 7.7974 5.014 1.774 4.204 2.584 6.8458 6.8932 6.0176 1.1204 -2.9037 -3.4081 -5.1659 -4.0817 1.3267 0.1419 2.0989 4.2834 2.9942 -1.6458 -0.0363 0.9142 -1.841 -0.341 1.159 2.9477 -2.5963 -3.4063 -4.2143 -3.9037 -0.841 -1.341 -0.341 -4.49 1.6585 2.637 0.159 2.9477 -1.341 3.8939 3.3049 2.3641 3.8939 4.7599 4.7599 5.6259 5.6259 4.9512 -2.5004 -3.9592 -4.652 -3.6212 -1.2558 -0.4263 -4.9215 -5.0034 1.7459 1.939 -3.9455 -5.6259 2.4444 -4.4453 -1.651 1.7441 1.469 1.469 2.7551 1.916 -0.0507 4.7599 4.7599 6.1629 6.1629 4.4897 5.3653 5.4127 8 8 8 8 8 8 6 3 3 6 8 8 3 8 8 8 8 8 8 8 8 14 14 15 15 17 17 18 19 20 21 23 24 27 29 29 31 31 34 35 36 37 23 30 28 30 33 34 11 3 4 25 24 28 26 31 33 34 35 36 37 38 38 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 932 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 15 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 7 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC02000000000000000000000000000162C480003C400000000000005801FC00001E00188820000D1CE19E063FF8F7C99610A84336F76C808284293112A01DD9A13874988B78FAC0DDD19E64086FD003DBC827FCF9E39E80000000000200000000000000040000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-methoxy-3-oxo-propyl]amino]phosphonic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-methoxy-3-oxopropyl]amino]phosphonic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-amino-9-[(2<I>R</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8<I>H</I>-purin-7-yl]-[2-(1<I>H</I>-indol-3-yl)-3-methoxy-3-oxopropyl]amino]phosphonic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-methoxy-3-oxopropyl]amino]phosphonic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-azanyl-9-[(2R,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-methoxy-3-oxidanylidene-propyl]amino]phosphonic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[6-amino-9-[(2R,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-8H-purin-7-yl]-[2-(1H-indol-3-yl)-3-keto-3-methoxy-propyl]amino]phosphonic acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C22H28N7O9P/c1-37-22(33)13(12-6-24-14-5-3-2-4-11(12)14)7-29(39(34,35)36)28-10-27(20-16(28)19(23)25-9-26-20)21-18(32)17(31)15(8-30)38-21/h2-6,9,13,15,17-18,21,24,30-32H,7-8,10H2,1H3,(H2,23,25,26)(H2,34,35,36)/t13?,15-,17?,18?,21-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 KXNLNAQSFCJCPR-LVIXBQNQSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.16861249 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C22H28N7O9P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)C3C(C(C(O3)CO)O)O)P(=O)(O)O)C4=CNC5=CC=CC=C54 SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 COC(=O)C(CN(N1CN(C2=NC=NC(=C21)N)[C@H]3C(C([C@H](O3)CO)O)O)P(=O)(O)O)C4=CNC5=CC=CC=C54 Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 231 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 565.16861249 39 5 2 3 0 0 0 0 1 -1