53708587 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 15 15 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 7 7 7 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 22 1 1 1 1 1 2 2 2 2 3 3 3 3 4 4 5 5 6 6 7 7 8 8 9 9 10 11 12 12 14 17 19 20 22 22 22 22 23 23 24 24 24 25 25 26 26 27 27 28 28 29 29 30 30 31 31 32 32 33 33 35 35 36 36 37 37 11 13 14 15 13 16 17 18 16 19 20 21 25 31 26 32 27 53 28 54 29 55 30 56 34 35 36 57 60 61 62 63 25 26 33 34 34 38 38 58 59 27 39 28 40 29 41 30 42 31 43 32 44 35 45 36 46 37 47 48 49 50 51 38 52 1 1 1 2 1 1 1 2 1 1 1 2 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 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 22 25 26 33 34 3 1 25 4 22 27 39 1 1 26 5 22 28 40 1 1 27 6 25 29 41 1 1 28 7 30 26 42 2 1 29 8 27 31 43 1 1 30 9 28 32 44 1 1 31 4 29 35 45 1 1 32 5 30 36 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 4.8791 3.9106 2.942 7.6294 9.4268 8.3799 11.7791 6.2255 11.9495 11.1996 5.7779 9.1519 3.9803 5.3175 4.4407 3.8408 2.913 4.9082 2.0432 3.3804 2.5036 9.3335 10.1996 9.3335 8.3487 9.8335 7.9104 10.8281 6.9201 11.036 6.7464 10.1699 8.4675 10.1996 5.8477 10.0654 8.4675 9.3335 8.8603 8.9847 8.5303 10.7632 6.3272 11.0684 6.7356 9.5911 7.9306 5.231 5.6768 10.2154 10.6839 7.9306 8.0513 12.2399 5.6239 12.0143 9.0871 8.7966 9.8705 5.936 2.6412 2 3.9989 1.2318 2.6678 4.1037 -0.1729 -2.4736 -2.6495 -1.3556 -2.3467 -3.0495 -0.194 0.7935 -4.544 1.6702 2.1307 0.3331 3.6654 2.598 2.7376 4.5421 5.0025 3.2049 -0.694 0.806 2.306 -0.8677 -1.5601 -1.7666 -1.6646 -1.6274 -2.6427 -0.6424 -3.1427 -0.194 -0.194 -0.204 -4.1373 0.806 1.306 -1.5465 -1.6046 -1.7557 -1.048 -1.4461 -3.2619 -0.0225 -3.3649 -0.504 -0.1392 -0.8 -4.7388 -4.094 1.116 -3.1752 -1.7704 -2.1967 -3.6661 -5.1606 2.616 2.616 2.1739 2.0408 5.1606 5.0458 3 6 6 6 5 6 6 5 5 22 25 26 27 28 29 30 31 32 33 39 40 6 7 8 9 35 36 1 Compound Canonicalized 5 2011.09.13 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 1130 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 18 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E0733E03000000000000000000000000000122400000200000000000000000000000001E00100820000814E18006010003400710A840226674808000010002000800001800108310020080000E4000071602930000F030020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-2-oxo-pyrimidin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-oxolanyl]-2-oxo-1-pyrimidin-1-iumyl]-3,4-dihydroxy-2-oxolanyl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2<I>R</I>,3<I>S</I>,4<I>R</I>,5<I>R</I>)-5-[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]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-1-ium-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[4-azanyl-1-[(2R,3S,4S,5R)-5-(hydroxymethyl)-3,4-bis(oxidanyl)oxolan-2-yl]-2-oxidanylidene-pyrimidin-1-ium-1-yl]-3,4-bis(oxidanyl)oxolan-2-yl]methoxy-oxidanyl-phosphoryl] phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 [[(2R,3S,4R,5R)-5-[4-amino-1-[(2R,3S,4S,5R)-3,4-dihydroxy-5-methylol-tetrahydrofuran-2-yl]-2-keto-pyrimidin-1-ium-1-yl]-3,4-dihydroxy-tetrahydrofuran-2-yl]methoxy-hydroxy-phosphoryl] phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H24N3O18P3/c15-7-1-2-17(14(23)16-7,12-10(21)8(19)5(3-18)32-12)13-11(22)9(20)6(33-13)4-31-37(27,28)35-38(29,30)34-36(24,25)26/h1-2,5-6,8-13,18-22H,3-4H2,(H5-,15,16,23,24,25,26,27,28,29,30)/p+1/t5-,6-,8-,9-,10+,11-,12-,13-,17?/m1/s1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ACSMAYBGLWJEOT-GCCQTDAMSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -7.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.03459695 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H25N3O18P3+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.28 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C[N+](C(=O)N=C1N)(C2C(C(C(O2)CO)O)O)C3C(C(C(O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 C1=C[N+](C(=O)N=C1N)([C@H]2[C@H]([C@@H]([C@H](O2)CO)O)O)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)OP(=O)(O)OP(=O)(O)O)O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 335 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 616.03459695 38 9 8 1 0 0 0 0 1 -1