70299144 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 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 7 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 6 7 7 8 9 9 10 11 12 13 15 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 23 23 24 25 25 25 26 26 27 28 28 29 29 30 30 32 32 34 34 35 35 36 36 8 12 13 14 23 24 27 28 21 51 22 52 25 53 26 54 29 30 57 31 33 62 63 37 38 24 31 32 27 33 34 31 37 58 33 38 60 22 23 39 24 40 29 41 42 26 27 43 28 44 45 30 46 47 48 49 50 35 55 36 56 37 59 38 61 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 1 1 2 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 2 1 2 1 1 1 1 1 21 4 22 23 39 1 1 22 5 24 21 40 2 1 23 2 21 29 41 1 1 24 2 17 22 42 1 1 25 6 27 26 43 2 1 26 7 25 28 44 1 1 27 3 18 25 45 1 1 28 3 26 30 46 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 11.5585 9.6974 3.0298 7.8006 7.1283 0.4608 1.133 10.9707 4.3031 10.6204 3.9529 12.1463 12.3675 10.7495 8.8884 2.2208 8.8884 2.2208 9.7544 3.0868 8.3884 8.0794 9.3884 8.8884 1.4118 1.7208 2.2208 2.7208 9.9762 3.3086 9.7544 8.0224 3.0868 1.3548 8.0224 1.3548 8.8884 2.2208 7.776 7.641 10.0007 8.336 0.9734 1.1085 1.6684 3.3332 9.4189 10.1471 2.7514 3.4795 8.0528 6.6676 0 1.3852 7.4854 0.8179 4.6676 10.2913 7.4854 3.6238 0.8179 12.7629 12.3027 0.809 3.2736 2.8148 1.5135 3.5826 3.1238 1.0547 1.618 1.1593 4.8614 4.4026 0 1.3968 0.2212 7.8614 7.4026 4.8614 4.4026 6.3614 5.9026 2.3225 3.2736 2.3225 3.8614 2.8148 1.8638 3.4026 1.8638 1.5135 1.0547 5.3614 5.3614 4.9026 4.9026 6.3614 5.9026 6.8614 6.4026 2.4195 2.8352 2.4195 4.1428 2.3764 1.9608 3.6841 1.9608 1.2417 0.9175 0.783 0.4588 0.9471 3.1677 2.709 0.4883 5.0514 4.5926 0.6577 6.6714 6.6714 6.2126 6.2126 0.0648 2.0134 8 8 8 8 8 8 8 8 5 5 6 6 5 5 6 6 8 8 8 8 17 17 18 18 19 19 20 20 21 22 23 24 25 26 27 28 32 34 35 36 31 32 33 34 31 37 33 38 4 5 29 17 6 7 18 30 35 36 37 38 0 Compound Canonicalized 5 2012.11.26 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 888 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 9 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 00000371E07BBC02000000000000000000000000000122400000204000000000000000000000001E00100820000814E18006010003C007108840215650808000000002000800000800408310020080000E40000F17221300C0F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxo-1-pyrimidinyl)-3,4-dihydroxy-2-oxolanyl]methyl dihydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 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]pyrimidine-2,4-dione;[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidine-2,4-dione;[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl dihydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [(2R,3S,4R,5R)-5-[2,4-bis(oxidanylidene)pyrimidin-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methyl dihydrogen phosphate;1-[(2R,3R,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]pyrimidine-2,4-dione IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 1-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]pyrimidine-2,4-quinone;[(2R,3S,4R,5R)-5-(2,4-diketopyrimidin-1-yl)-3,4-dihydroxy-tetrahydrofuran-2-yl]methyl dihydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C9H13N2O9P.C9H12N2O6/c12-5-1-2-11(9(15)10-5)8-7(14)6(13)4(20-8)3-19-21(16,17)18;12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9(11)16/h1-2,4,6-8,13-14H,3H2,(H,10,12,15)(H2,16,17,18);1-2,4,6-8,12,14-15H,3H2,(H,10,13,16)/t2*4-,6-,7-,8-/m11/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 GOWFCSCGFXUJNV-SGOXFDQRSA-N Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.10540310 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C18H25N4O15P Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)C2C(C(C(O2)CO)O)O.C1=CN(C(=O)NC1=O)C2C(C(C(O2)COP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)CO)O)O.C1=CN(C(=O)NC1=O)[C@H]2[C@@H]([C@@H]([C@H](O2)COP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 285 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 568.10540310 38 8 8 0 0 0 0 0 2 -1