71267819 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 8 8 8 8 7 7 7 7 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 8 8 8 9 9 10 10 10 11 12 12 13 13 14 14 15 16 17 19 20 20 20 21 21 21 11 13 10 28 12 29 14 31 11 15 16 16 17 15 19 18 20 32 18 19 11 12 22 23 13 24 14 25 26 27 17 30 18 33 21 34 35 36 37 38 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 10 2 12 11 22 2 1 11 1 5 10 23 1 1 12 3 10 13 24 3 1 13 1 12 14 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 5.9405 3.4026 4.6844 7.6651 4.6783 4.6783 2.866 2.866 2 4.4026 4.9889 4.9917 5.9422 6.7523 3.732 5.2619 3.732 2.866 2 2 2 4.122 5.4266 5.4309 6.4942 7.0999 6.307 3.0935 5.1 5.8819 8.1674 3.403 1.4631 1.788 1.3894 1.38 2 2.62 1.4202 1.9246 3.6824 2.5982 0.1623 -1.4472 0.3575 -2.6425 -1.1424 1.9228 1.1128 2.7308 2.4202 3.0066 -0.1425 -0.6425 -1.1424 -1.6424 -0.1425 -3.1425 -4.1424 2.4757 0.6736 3.1685 2.1377 3.52 3.438 2.462 4.1424 -0.6425 2.9618 -2.9524 0.1675 -2.5598 -3.2501 -4.1424 -4.7624 -4.1424 8 8 8 8 8 8 8 8 5 5 3 5 8 8 5 5 6 6 7 7 9 9 10 11 12 13 15 17 15 16 16 17 15 19 18 19 2 5 3 14 17 18 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 363 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 8 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 4 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073B8000000000000000000000000000001624000002C000000000000005801F800001E0010080000081CE1970607F0BFCC1600A0010661640080802D1110A00150A028541083580240C8401E44080F1002D30020F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,5R)-2-[6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,5R)-2-[6-(ethylamino)-9-purinyl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2<I>R</I>,3<I>S</I>,5<I>R</I>)-2-[6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,5R)-2-[6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,5R)-2-[6-(ethylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 (2R,3S,5R)-2-[6-(ethylamino)purin-9-yl]-5-methylol-tetrahydrofuran-3,4-diol InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H17N5O4/c1-2-13-10-7-11(15-4-14-10)17(5-16-7)12-9(20)8(19)6(3-18)21-12/h4-6,8-9,12,18-20H,2-3H2,1H3,(H,13,14,15)/t6-,8?,9+,12-/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 SHXVYOLWYFZWKE-WURNFRPNSA-N Log P XLogP3 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -0 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12805404 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H17N5O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=C2C(=NC=N1)N(C=N2)C3C(C(C(O3)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CCNC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@H](C([C@H](O3)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 126 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 295.12805404 21 4 3 1 0 0 0 0 1 -1