11972577 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 8 8 8 8 8 8 8 8 7 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 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 2 2 3 3 4 4 5 5 6 7 7 8 9 9 9 10 10 11 11 11 12 12 12 13 13 14 14 14 15 16 16 17 17 17 18 18 18 18 19 19 20 20 20 21 21 22 22 23 23 24 25 26 27 27 27 28 28 29 29 30 33 33 34 35 22 47 23 48 29 30 27 56 28 57 31 33 61 36 19 24 25 25 26 24 32 49 15 30 34 31 32 32 59 60 35 34 35 36 62 63 19 20 22 37 21 38 21 23 39 40 41 42 43 44 45 26 46 31 28 29 50 30 51 33 52 53 54 55 58 36 1 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 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 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 18 19 20 22 37 1 1 19 9 21 18 38 2 1 20 18 23 21 39 2 1 27 4 28 29 50 1 1 28 5 30 27 51 2 1 29 3 27 33 52 1 1 30 3 12 28 53 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 60 61 62 63 6.9785 4.4741 4.48 2.5832 1.9109 2.269 5.7533 5.7533 4.0812 4.0812 2.269 3.671 1.403 0.5369 4.48 3.171 4.352 5.2837 4.3919 4.8312 3.9394 6.2342 5.1419 3.135 4.6648 3.135 3.171 2.8619 4.171 3.671 2.269 1.403 4.7587 2.8619 4.171 4.7587 5.3313 3.7737 5.4494 3.6589 3.3865 5.9422 6.7221 5.6888 5.5244 5.2848 7.5678 4.6667 2.269 2.5586 2.7649 4.7833 3.1185 4.2015 4.9296 2.8354 1.4501 2.2723 0 0.5369 6.1177 4.7164 3.7354 14.2705 16.4999 2.3561 0.596 2.6651 9.7056 0.7005 6.1872 12.5104 10.9009 12.7056 3.9438 11.2056 12.7056 4.5316 5.4827 7.2052 13.9133 13.4609 14.8051 14.3527 13.6027 15.7556 12.2056 11.7056 11.2056 1.405 2.3561 1.405 2.9438 10.7056 12.2056 0.596 4.5316 5.4827 6.2917 13.2952 13.4133 14.8527 14.9056 14.0721 13.0557 13.2201 15.4636 16.2435 11.7056 14.0779 17.0893 13.3256 1.502 2.9684 1.502 3.2253 0.3242 0 0.0296 2.2502 4.34 12.3956 13.3256 0.1989 7.7068 7.27 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 6 8 8 5 5 6 6 9 9 10 10 11 11 12 12 13 13 15 16 16 18 19 20 24 26 27 28 29 30 24 25 25 26 24 32 15 34 31 32 35 34 35 22 9 23 26 31 4 5 33 12 0 Compound Canonicalized 5 2010.01.29 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 719 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 11 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BFC00000000000000000000000000600162C4800020000000000000004001E000001E00180800000D3CE1970605B017CC1600AA010771740090802F1790A0155001A8544083580A40C8201E40800F0802D30061F070020A80000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-1,2,4-triazole-3-carboxamide IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[(1<I>S</I>,2<I>R</I>,3<I>S</I>)-2,3-bis(hydroxymethyl)cyclobutyl]-3<I>H</I>-purin-6-one;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 IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-azanyl-9-[(1S,2R,3S)-2,3-bis(hydroxymethyl)cyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-1,2,4-triazole-3-carboxamide IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-amino-9-[(1S,2R,3S)-2,3-dimethylolcyclobutyl]-3H-purin-6-one;1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-1,2,4-triazole-3-carboxamide InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C11H15N5O3.C8H12N4O5/c12-11-14-9-8(10(19)15-11)13-4-16(9)7-1-5(2-17)6(7)3-18;9-6(16)7-10-2-12(11-7)8-5(15)4(14)3(1-13)17-8/h4-7,17-18H,1-3H2,(H3,12,14,15,19);2-5,8,13-15H,1H2,(H2,9,16)/t5-,6-,7+;3-,4-,5-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 UYFJOYSADTUCSG-KYLLLTEJSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.19825885 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C19H27N9O8 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.5 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1C(C(C1N2C=NC3=C2NC(=NC3=O)N)CO)CO.C1=NC(=NN1C2C(C(C(O2)CO)O)O)C(=O)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1[C@@H]([C@H]([C@H]1N2C=NC3=C2NC(=NC3=O)N)CO)CO.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 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 270 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 509.19825885 36 7 7 0 0 0 0 0 2 -1