300567 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 8 8 8 8 7 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 2 2 3 3 4 4 5 5 5 6 6 7 7 7 8 8 9 9 9 10 11 11 12 12 13 13 14 14 15 15 16 17 18 18 19 21 11 14 12 29 13 30 15 33 11 16 17 16 21 17 31 32 20 21 20 35 36 22 12 23 13 24 14 25 15 26 27 28 18 19 19 20 22 34 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 2 1 1 1 3 1 1 1 1 1 1 1 1 1 1 1 2 1 2 1 1 11 1 5 12 23 3 1 12 2 11 13 24 3 1 13 3 12 14 25 3 1 14 1 13 15 26 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 5.9405 3.4026 4.6844 6.6495 4.6783 2.866 6.2619 2 2.866 5.2996 4.9889 4.4026 4.9917 5.9422 6.7523 3.732 5.2619 3.732 4.6783 2.866 2 4.9889 5.4266 4.1201 5.4309 6.4942 7.3486 7.0231 3.0935 5.1 6.5719 6.5719 7.1517 1.4631 2.3291 3.403 -0.9119 -1.4163 -3.1741 -3.493 0.346 0.1507 1.1508 1.6508 3.1508 3.8565 -0.6045 -1.4145 -2.2225 -1.9119 -2.4983 0.6507 1.1508 1.6508 1.9555 2.1508 0.6507 2.906 -0.1653 -0.8626 -2.6602 -1.6294 -2.6681 -1.9405 -1.9537 -3.6342 1.6877 0.6138 -3.8565 0.3407 3.4608 3.4608 8 8 8 8 8 8 3 3 3 3 8 8 8 8 5 5 6 6 8 8 11 12 13 14 16 17 18 18 16 17 16 21 20 21 5 2 3 15 18 19 19 20 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 472 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 9 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 5 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 2 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371C073B8000000000000000000000000000001624000002C000000000000005801F800001E00100800000C14E19B0605B0DF4C1600B00602616400A280293100A001D8202844988BB84240C8C10E44084F0002D34028F030020880000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-5-pyrrolo[2,3-d]pyrimidinecarbonitrile IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-7-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-bis(azanyl)-7-[5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbonitrile IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4,6-diamino-7-(3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl)pyrrolo[2,3-d]pyrimidine-5-carbonitrile InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C12H14N6O4/c13-1-4-6-9(14)16-3-17-11(6)18(10(4)15)12-8(21)7(20)5(2-19)22-12/h3,5,7-8,12,19-21H,2,15H2,(H2,14,16,17) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GPEPWIICLLUDAS-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.4 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.10765295 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C12H14N6O4 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C#N)N SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=NC(=C2C(=C(N(C2=N1)C3C(C(C(O3)CO)O)O)N)C#N)N Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 177 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 306.10765295 22 4 0 4 0 0 0 0 1 -1