440568 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 16 15 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 12 1 1 1 2 2 2 2 3 3 3 3 4 4 5 7 9 10 12 12 12 13 13 14 14 15 15 15 16 16 17 18 19 19 19 20 20 21 21 21 22 22 22 23 23 24 24 25 25 25 27 28 29 29 29 17 18 5 6 7 8 6 9 10 11 20 44 24 50 51 52 16 17 19 26 28 27 28 26 45 46 18 22 20 21 23 30 31 25 32 24 33 34 35 36 37 26 27 38 39 40 41 42 43 29 47 48 49 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 1 1 2 1 2 1 1 2 1 1 1 2 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 1 1 1 1 1 1 1 1 1 1 20 4 17 25 32 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 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 6.2177 9.8823 11.4646 4.7043 9.2945 10.4701 10.6913 9.0733 12.4591 11.5691 11.3601 5.135 3.403 5.135 2.5369 6.0486 5.2395 6.7177 4.269 4.4964 7.7122 6.2565 4.269 8.3 3.5453 3.403 5.135 4.269 4.269 4.0569 3.6584 5.086 7.5413 8.2695 5.65 6.3854 6.8629 8.4709 7.7427 3.3538 2.9557 3.7369 5.672 4.2436 2 2.5369 3.649 4.269 4.889 10.6265 12.8236 11.0675 1.548 2.091 2.7955 2.9874 1.282 2.9 1.5032 2.6788 2.6909 3.79 1.8009 0.3456 -2.6544 -2.6544 -1.1544 -0.0611 1.3401 0.682 -0.1544 2.0092 0.5775 -1.0393 -1.1544 1.3865 1.7002 -1.6544 -1.6544 -3.1544 -4.1544 0.4282 -0.2621 2.2008 -0.0185 0.3057 -1.1682 -1.6458 -0.9104 1.9825 1.6583 2.2899 1.5086 1.1106 -1.3444 3.4022 -1.4644 -0.5344 -4.1544 -4.7744 -4.1544 0.8866 3.1925 4.1544 8 8 8 8 8 8 8 8 8 3 8 8 1 1 12 12 13 13 14 14 16 20 23 23 17 18 16 17 26 28 27 28 18 4 26 27 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 643 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 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 9 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E073BC034000000000000000000000000001600000002C000000000000000001E000001E04100820000C1CE1DF062FB1974C1318A4431667648480F0A97108B801583438441882388260C9400404082C4003F84822A000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-2-(1-hydroxyethyl)-4-methyl-5-thiazol-3-iumyl]ethyl phosphono hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-1,3-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-2-(1-hydroxyethyl)-4-methyl-thiazol-3-ium-5-yl]ethyl phosphono hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C14H22N4O8P2S/c1-8-12(4-5-25-28(23,24)26-27(20,21)22)29-14(9(2)19)18(8)7-11-6-16-10(3)17-13(11)15/h6,9,19H,4-5,7H2,1-3H3,(H4-,15,16,17,20,21,22,23,24)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 RRUVJGASJONMDY-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -1.6 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.07118387 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C14H23N4O8P2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.37 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(C)O)CCOP(=O)(O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 217 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 469.07118387 29 1 0 1 0 0 0 0 1 -1