440649 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 16 15 15 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 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 14 1 1 1 2 2 2 2 3 3 3 3 4 4 5 6 6 7 9 11 12 14 14 14 15 15 16 16 17 17 17 18 19 19 20 20 21 22 22 22 23 23 23 24 24 24 25 25 25 26 26 27 27 27 28 28 30 32 33 33 33 18 21 5 8 9 10 8 11 12 13 19 48 28 31 55 31 56 57 58 18 20 22 29 32 30 32 29 50 51 19 23 34 21 25 24 26 35 36 27 37 38 28 39 40 41 42 43 29 30 31 44 45 46 47 49 33 52 53 54 1 1 1 1 1 2 1 1 1 2 1 1 1 1 1 2 1 1 1 2 1 1 2 1 1 2 1 1 1 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 19 4 18 23 34 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 53 54 55 56 57 58 6.2177 9.8823 11.4646 3.5453 9.2945 3.4259 5.1201 10.4701 10.6913 9.0733 12.4591 11.5691 11.3601 5.135 3.403 5.135 2.5369 5.2395 4.4964 6.0486 6.7177 4.269 4.7043 7.7122 6.2565 4.269 3.9612 8.3 3.403 5.135 4.1691 4.269 4.269 4.3675 4.0569 3.6584 5.2792 5.0329 7.5413 8.2695 5.65 6.3854 6.8629 3.3863 3.6326 8.4709 7.7427 3.0846 5.672 2 2.5369 3.649 4.269 4.889 3.5548 10.6265 12.8236 11.0675 0.6701 1.2131 1.9175 0.8223 0.404 4.4259 4.0658 2.0221 0.6253 1.8008 1.813 2.9121 0.923 -0.5323 -3.5323 -3.5323 -2.0323 0.4622 1.1313 -0.9391 -0.1959 -1.0323 2.1095 -0.3005 -1.9172 -2.0323 2.7786 0.5086 -2.5323 -2.5323 3.7568 -4.0323 -5.0323 0.5249 -0.4497 -1.14 1.8772 2.6353 -0.8964 -0.5722 -2.0461 -2.5237 -1.7883 3.0109 2.2528 1.1046 0.7804 1.2372 -2.2223 -2.3423 -1.4123 -5.0323 -5.6523 -5.0323 5.0323 0.0087 2.3146 3.2765 8 8 8 8 8 8 8 8 3 8 8 8 1 1 14 14 15 15 16 16 19 20 26 26 18 21 18 20 29 32 30 32 4 21 29 30 1 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 761 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 12 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 00000371E07BBC034000000000000000000000000001600000002C000000000000000001E000001E04100820000C1CE1DF062FB9974C1318AC4316F76C8480F0A97108B801583538441882389260C9400444082C4003F84822FA11020000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-4-hydroxy-butanoic acid IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-2-thiazol-3-iumyl]-4-hydroxybutanoic acid IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-1,3-thiazol-3-ium-2-yl]-4-hydroxybutanoic acid IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-5-[2-[oxidanyl(phosphonooxy)phosphoryl]oxyethyl]-1,3-thiazol-3-ium-2-yl]-4-oxidanyl-butanoic acid IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.05.07 4-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-5-[2-[hydroxy(phosphonooxy)phosphoryl]oxyethyl]-4-methyl-thiazol-3-ium-2-yl]-4-hydroxy-butyric acid InChI Standard 1 1.0.6 InChI iupac.org 2021.05.07 InChI=1S/C16H24N4O10P2S/c1-9-13(5-6-29-32(27,28)30-31(24,25)26)33-16(12(21)3-4-14(22)23)20(9)8-11-7-18-10(2)19-15(11)17/h7,12,21H,3-6,8H2,1-2H3,(H5-,17,18,19,22,23,24,25,26,27,28)/p+1 InChIKey Standard 1 1.0.6 InChI iupac.org 2021.05.07 ZWUKRGPVMMTMAF-UHFFFAOYSA-O Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.05.07 -2.1 Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.07666318 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 C16H25N4O10P2S+ Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.4 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.05.07 CC1=C(SC(=[N+]1CC2=CN=C(N=C2N)C)C(CCC(=O)O)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(CCC(=O)O)O)CCOP(=O)(O)OP(=O)(O)O Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.05.07 255 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 527.07666318 33 1 0 1 0 0 0 0 1 -1