18989 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 16 15 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 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 13 -1 15 1 1 1 2 2 2 2 3 3 3 3 4 4 4 4 5 7 10 12 15 15 15 16 16 17 17 18 18 18 19 19 20 21 21 21 22 22 22 23 24 24 25 25 25 26 26 28 29 30 30 30 20 23 5 6 7 8 6 9 10 11 9 12 13 14 24 47 48 49 19 21 23 27 29 28 29 27 42 43 20 25 22 26 33 34 24 31 32 35 36 37 38 39 40 27 28 41 30 44 45 46 1 1 1 1 1 2 1 1 1 2 1 1 1 2 1 1 1 1 1 1 2 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 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 2.309 3.6711 3.8522 4.0332 4.0778 3.2644 4.5847 2.7576 4.4399 3.0431 4.6612 3.6265 4.9468 3.1197 2.809 4.5411 5.4071 2.809 3.618 3.309 2.809 3.8968 2 3.4901 4.5691 3.675 3.675 4.5411 5.4071 6.2731 4.3275 4.4108 2.1984 2.597 1.4103 3.0594 2.9761 4.3775 5.1588 4.7607 4.5411 2.809 2.2721 5.9631 6.81 6.5831 5.0862 2.4768 3.9909 -1.5733 1.8718 3.5944 5.317 0.9583 2.7854 2.2786 1.4651 4.4034 4.1822 3.0066 6.2305 5.7237 4.9102 -3.1121 -6.1121 -4.6121 -6.1121 -2.5243 -1.5733 -4.1121 -0.7643 -2.5243 0.1493 -2.8333 -4.6121 -5.6121 -4.1121 -5.6121 -6.1121 -1.2102 -0.4176 -4.0044 -4.6947 -2.7159 0.5953 -0.1974 -3.423 -3.0249 -2.2437 -3.4921 -6.7321 -5.8021 -6.649 -6.4221 -5.5752 1.9142 3.93 6.7321 8 8 8 8 8 8 8 8 8 8 8 1 1 15 15 16 16 17 17 19 26 26 20 23 19 23 27 29 28 29 20 27 28 0 Compound Canonicalized 5 2021.10.14 1 Compound Complexity 7 E_COMPLEXITY 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 726 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 14 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 4 Count Rotatable Bond 5 E_NROTBONDS 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 10 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 00000371E073BC034000000000000000000000000001600000002C000000000000000001E000001E04100820000C08E1DF06AFB1974C1118A4431667648080F0A97108B801583438441880288260C9400404082C4003C84822A000000000000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate IUPAC Name CAS-like Style 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-amino-2-methyl-5-pyrimidinyl)methyl]-4-methyl-5-thiazol-3-iumyl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Markup 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Preferred 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-amino-2-methylpyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-hydroxyphosphoryl]oxy-hydroxyphosphoryl] hydrogen phosphate IUPAC Name Systematic 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-azanyl-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-1,3-thiazol-3-ium-5-yl]ethoxy-oxidanyl-phosphoryl]oxy-oxidanyl-phosphoryl] hydrogen phosphate IUPAC Name Traditional 1 2.7.0 Lexichem TK OpenEye Scientific Software 2021.10.14 [[2-[3-[(4-amino-2-methyl-pyrimidin-5-yl)methyl]-4-methyl-thiazol-3-ium-5-yl]ethoxy-hydroxy-phosphoryl]oxy-hydroxy-phosphoryl] hydrogen phosphate InChI Standard 1 1.0.6 InChI iupac.org 2021.10.14 InChI=1S/C12H19N4O10P3S/c1-8-11(30-7-16(8)6-10-5-14-9(2)15-12(10)13)3-4-24-28(20,21)26-29(22,23)25-27(17,18)19/h5,7H,3-4,6H2,1-2H3,(H5-,13,14,15,17,18,19,20,21,22,23) InChIKey Standard 1 1.0.6 InChI iupac.org 2021.10.14 IWLROWZYZPNOFC-UHFFFAOYSA-N Log P XLogP3-AA 7 3.0 sioc-ccbg.ac.cn 2021.10.14 -2.3 Mass Exact 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.00347498 Molecular Formula 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 C12H19N4O10P3S Molecular Weight 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.29 SMILES Canonical 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-] SMILES Isomeric 1 2.3.0 OEChem OpenEye Scientific Software 2021.10.14 CC1=C(SC=[N+]1CC2=CN=C(N=C2N)C)CCOP(=O)(O)OP(=O)(O)OP(=O)(O)[O-] Topological Polar Surface Area 7 E_TPSA 3.4.8.18 Cactvs Xemistry GmbH 2021.10.14 247 Weight MonoIsotopic 1 2.2 PubChem ncbi.nlm.nih.gov 2021.10.14 504.00347498 30 0 0 0 0 0 0 0 1 -1