67503441 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 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 8 8 8 8 8 8 8 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 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 1 1 1 1 1 1 1 1 1 2 2 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 14 15 16 16 16 17 17 17 18 18 18 19 19 20 20 21 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 26 27 27 27 28 28 29 29 30 30 31 31 32 32 33 33 34 35 36 37 37 38 38 39 39 40 40 41 41 42 42 46 46 47 47 48 48 31 34 32 35 33 36 25 70 26 71 27 72 28 73 29 74 30 75 37 79 38 80 39 81 43 44 45 34 40 43 35 41 44 36 42 45 43 49 44 50 45 51 49 85 86 50 87 88 51 89 90 28 31 52 29 32 53 30 33 54 34 55 35 56 36 57 37 58 38 59 39 60 61 62 63 64 65 66 67 68 69 46 76 47 77 48 78 49 82 50 83 51 84 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 2 1 1 1 1 1 1 1 1 1 1 2 1 2 1 2 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 1 1 1 1 1 1 1 2 1 2 1 2 1 1 1 1 1 1 1 25 4 28 31 52 1 1 26 5 29 32 53 1 1 27 6 30 33 54 1 1 28 7 25 34 55 1 1 29 8 26 35 56 1 1 30 9 27 36 57 1 1 31 1 25 37 58 1 1 32 2 26 38 59 1 1 33 3 27 39 60 1 1 34 1 16 28 61 1 1 35 2 17 29 62 1 1 36 3 18 30 63 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 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 3.0298 9.6974 9.6974 1.133 7.8006 7.8006 0.4608 7.1283 7.1283 4.3031 10.9707 10.9707 3.9529 10.6204 10.6204 2.2208 8.8884 8.8884 3.0868 9.7544 9.7544 2.2208 8.8884 8.8884 1.7208 8.3884 8.3884 1.4118 8.0794 8.0794 2.7208 9.3884 9.3884 2.2208 8.8884 8.8884 3.3086 9.9762 9.9762 1.3548 8.0224 8.0224 3.0868 9.7544 9.7544 1.3548 8.0224 8.0224 2.2208 8.8884 8.8884 1.1085 8.6699 8.6698 0.9734 7.641 7.9824 3.3332 10.0007 10.0007 1.6684 9.4408 9.4408 2.7514 3.4795 9.4189 10.1471 9.4189 10.1471 1.3852 8.0528 8.0528 0 6.6676 6.6676 0.8179 7.4854 7.4854 4.6676 11.3351 11.3351 0.8179 7.4854 7.4854 1.6839 2.7578 8.3514 9.4253 8.3514 9.4253 6.983 2.3561 11.6099 5.2229 0.596 9.8498 7.292 2.6651 11.9189 5.3274 0.7005 9.9544 8.5708 3.9438 13.1977 8.5708 3.9438 13.1977 10.0708 5.4438 14.6977 11.5708 6.9438 16.1977 6.0319 1.405 10.6588 6.983 2.3561 11.6099 6.0319 1.405 10.6588 7.5708 2.9438 12.1977 5.2229 0.596 9.8498 9.0708 4.4438 13.6977 9.0708 4.4438 13.6977 10.0708 5.4438 14.6977 10.5708 5.9438 15.1977 6.1289 0.8526 10.1064 6.5446 1.9176 12.2223 6.1289 1.502 10.7558 7.8522 3.2253 12.4792 4.9511 4.6269 0.3242 0 9.578 9.2538 4.6565 0.0296 9.2834 6.8771 2.2502 11.5041 8.7608 4.1338 13.3877 4.8258 0.1989 9.4528 10.3808 5.7538 15.0077 11.8808 11.8808 7.2538 7.2538 16.5077 16.5077 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 16 16 17 17 18 18 19 19 20 20 21 21 25 26 27 28 29 30 31 32 33 34 35 36 40 41 42 46 47 48 40 43 41 44 42 45 43 49 44 50 45 51 4 5 6 7 8 9 37 38 39 16 17 18 46 47 48 49 50 51 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 383 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 12 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 00000371F07BFC00000000000000000000000000000122448000204080000000000000000000001E00100800000814E18006010003400600A800226674008000010002000800001800108310020080000E4000071602130000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidin-2-one IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-pyrimidinone IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2<I>R</I>,3<I>S</I>,4<I>S</I>,5<I>R</I>)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-azanyl-1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidin-2-one IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidin-2-one InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/3C9H13N3O5/c3*10-5-1-2-12(9(16)11-5)8-7(15)6(14)4(3-13)17-8/h3*1-2,4,6-8,13-15H,3H2,(H2,10,11,16)/t3*4-,6-,7+,8-/m111/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 FDZYNIFVPSQNGJ-OWBYBHQNSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 729.25656157 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C27H39N9O15 Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 729.6 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O.C1=CN(C(=O)N=C1N)C2C(C(C(O2)CO)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O.C1=CN(C(=O)N=C1N)[C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 386 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 729.25656157 51 12 12 0 0 0 0 0 3 -1