70675688 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 78 8 8 8 8 8 8 8 8 8 8 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 1 1 1 1 1 1 2 8 -1 9 -1 2 2 3 3 4 4 5 5 6 6 7 7 8 9 10 11 12 12 12 13 13 13 14 14 14 15 15 16 16 17 17 18 19 19 20 20 20 21 21 21 22 22 22 23 23 23 17 18 18 20 14 35 15 36 16 37 19 42 24 25 24 25 44 45 46 47 48 49 15 16 26 17 27 18 28 19 29 30 31 32 21 33 34 22 38 39 23 40 41 24 25 43 1 1 1 1 1 1 1 1 1 1 1 1 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 14 4 15 16 26 1 1 15 5 17 14 27 2 1 16 6 18 14 28 2 1 17 2 15 19 29 1 1 18 2 16 3 30 2 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 10.6127 5.4165 7.1486 5.4165 3.6844 7.1486 3.6844 10.6127 9.7466 9.7466 8.0146 0.5369 6.8433 5.4165 4.5505 6.2825 4.5505 6.2825 3.6844 7.1486 8.0146 8.0146 8.8806 9.7466 8.8806 4.8796 4.5505 6.2825 4.5505 6.2825 3.0739 3.4724 6.9365 6.538 4.8796 3.1475 7.6855 8.2266 8.6252 7.8025 7.404 3.1475 8.3437 1.0739 0 0.5369 7.3802 6.3063 6.8433 7.31 3.31 3.31 0.31 1.31 1.31 4.31 6.31 7.81 4.81 7.81 5.525 10.43 1.31 1.81 1.81 2.81 2.81 3.31 4.31 4.81 5.81 6.31 5.81 7.31 1 1.19 1.19 3.43 3.43 3.4177 2.7274 4.8926 4.2023 0 1.62 1.62 4.2274 4.9177 6.3926 5.7023 4.62 6.62 5.835 5.835 4.905 10.74 10.74 9.81 5 5 6 5 6 14 15 16 17 18 4 5 6 19 3 0 Compound Canonicalized 5 2019.01.04 1 Compound Complexity 7 E_COMPLEXITY 3.4.6.11 Cactvs xemistry.com 2019.06.18 361 Count Hydrogen Bond Acceptor 5 E_NHACCEPTORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 12 Count Hydrogen Bond Donor 5 E_NHDONORS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Count Rotatable Bond 5 E_NROTBONDS 3.4.6.11 Cactvs xemistry.com 2019.06.18 6 Fingerprint SubStructure Keys 16 extended 2 E_SCREEN 3.4.6.11 Cactvs xemistry.com 2019.06.18 00000371E0733C00000000000000000400000000000000000000240000000000000000000000001A00100800000D14B08003000800000600080000900800000000000000000001000000111016080000224000052000070001C8640C0C00000000000000000000000000000000000000000000 IUPAC Name Allowed 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]oxypropyl]propanedioate IUPAC Name CAS-like Style 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;platinum(2+);2-[3-[[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)-2-oxanyl]oxy]propyl]propanedioate IUPAC Name Markup 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;platinum(2+);2-[3-[(2<I>S</I>,3<I>R</I>,4<I>S</I>,5<I>R</I>,6<I>R</I>)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanedioate IUPAC Name Preferred 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxypropyl]propanedioate IUPAC Name Systematic 1 2.6.6 LexiChem openeye.com 2019.06.18 azane;2-[3-[(2S,3R,4S,5R,6R)-6-(hydroxymethyl)-3,4,5-tris(oxidanyl)oxan-2-yl]oxypropyl]propanedioate;platinum(2+) IUPAC Name Traditional 1 2.6.6 LexiChem openeye.com 2019.06.18 ammonia;platinum(2+);2-[3-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methylol-tetrahydropyran-2-yl]oxypropyl]malonate InChI Standard 1 1.0.5 InChI iupac.org 2019.06.18 InChI=1S/C12H20O10.2H3N.Pt/c13-4-6-7(14)8(15)9(16)12(22-6)21-3-1-2-5(10(17)18)11(19)20;;;/h5-9,12-16H,1-4H2,(H,17,18)(H,19,20);2*1H3;/q;;;+2/p-2/t6-,7+,8+,9-,12+;;;/m1.../s1 InChIKey Standard 1 1.0.5 InChI iupac.org 2019.06.18 KWLIEINPSDSQCL-XWSHMBHASA-L Mass Exact 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.107889 Molecular Formula 1 2.1 PubChem ncbi.nlm.nih.gov 2019.06.18 C12H24N2O10Pt Molecular Weight 1 2.1 PubChem ncbi.nlm.nih.gov 2021.08.13 551.41 SMILES Canonical 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(C(=O)[O-])C(=O)[O-])COC1C(C(C(C(O1)CO)O)O)O.N.N.[Pt+2] SMILES Isomeric 1 2.1.5 OEChem openeye.com 2019.06.18 C(CC(C(=O)[O-])C(=O)[O-])CO[C@@H]1[C@@H]([C@H]([C@H]([C@H](O1)CO)O)O)O.N.N.[Pt+2] Topological Polar Surface Area 7 E_TPSA 3.4.6.11 Cactvs xemistry.com 2019.06.18 182 Weight MonoIsotopic 1 2.1 PubChem ncbi.nlm.nih.gov 2021.05.07 551.107889 25 5 5 0 0 0 0 0 4 -1