Metabolites
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Pemetrexed, Inhibitor of dihydrofolate reductase;Inhibitor of phosphoribosylglycinamide formyltransferase; phosphoribosylglycinamide synthetase; phosphoribosylaminoimidazole synthetase;Inhibitor of thymidylate synthetaseCas#: 137281-23-3 Compound CID: 135410875Formula: C20H21N5O6 Molecular Weight: 427.41IUPAC Name: (2S)-2-[[4-[2-(2-amino-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)ethyl]benzoyl]amino]pentanedioic acidSMILES: C1=CC(=CC=C1CCC2=CNC3=C2C(=O)NC(=N3)N)C(=O)NC(CCC(=O)O)C(=O)OInChIKey: WBXPDJSOTKVWSJ-ZDUSSCGKSA-NInChI: InChI=1S/C20H21N5O6/c21-20-24-16-15(18(29)25-20)12(9-22-16)6-3-10-1-4-11(5-2-10)17(28)23-13(19(30)31)7-8-14(26)27/h1-2,4-5,9,13H,3,6-8H2,(H,23,28)(H,26,27)(H,30,31)(H4,21,22,24,25,29)/t13-/m0/s1Synonyms: GTPL5443 | N-({4-[2-(2-amino-4-oxo-4,7-dihydro-1H-pyrrolo[2,3-d]pyrimidin-5-yl)ethyl]phenyl}carbonyl)-L-glutamic acid...
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S-(5′-Adenosyl)-L-homocysteine (SAH)Cas#: 979-92-0 Compound CID: 439155Formula: C14H20N6O5S Molecular Weight: 384.41IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acidSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)NInChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-NInChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1Synonyms: 5'-Deoxy-S-adenosyl-L-homocysteine | CCG-208703 | S-(5'-Adenosyl)-L-homocysteine, crystalline | S-(5'-Deoxyadenosine-...
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Raltitrexed, Thymidylate synthase inhibitorCas#: 112887-68-0 Compound CID: 135400182Formula: C21H22N4O6S Molecular Weight: 458.49IUPAC Name: (2S)-2-[[5-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acidSMILES: CC1=NC2=C(C=C(C=C2)CN(C)C3=CC=C(S3)C(=O)NC(CCC(=O)O)C(=O)O)C(=O)N1InChIKey: IVTVGDXNLFLDRM-HNNXBMFYSA-NInChI: InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1Synonyms: N-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)carbonyl]-L-glutamic acid | RALTI...
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S-(5′-Adenosyl)-L-homocysteineCas#: 979-92-0 Compound CID: 439155Formula: C14H20N6O5S Molecular Weight: 384.41IUPAC Name: (2S)-2-amino-4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butanoic acidSMILES: C1=NC(=C2C(=N1)N(C=N2)C3C(C(C(O3)CSCCC(C(=O)O)N)O)O)NInChIKey: ZJUKTBDSGOFHSH-WFMPWKQPSA-NInChI: InChI=1S/C14H20N6O5S/c15-6(14(23)24)1-2-26-3-7-9(21)10(22)13(25-7)20-5-19-8-11(16)17-4-18-12(8)20/h4-7,9-10,13,21-22H,1-3,15H2,(H,23,24)(H2,16,17,18)/t6-,7+,9+,10+,13+/m0/s1Synonyms: S-adenosylhomocysteine|S-adenosyl-L-homocysteine|979-92-0|AdoHcy|S-(5'-adenosyl)-L-homocysteine|S-(5'-deoxyadenosin-5...
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PIP₂, Activator of HCN2;Antagonist of IP 3R1;Activator of K ir2.1;Activator of K ir3.1;Activator of K ir3.2;Activator of K ir3.3;Activator of K ir3.4;Activator of K v7.2;Activator of K v7.4;Activator of PLD2;Activator of TRPM2;Activator of TRPM4;Activator of TRIUPAC Name: [(2R)-3-[hydroxy-[(1R,2R,3S,4R,5R,6S)-2,3,6-trihydroxy-4,5-diphosphonooxycyclohexyl]oxyphosphoryl]oxy-2-[(Z)-octadec-9-enoyl]oxypropyl] (Z)-octadec-9-enoateSMILES: CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@@H](OC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O[C@@H]1[C@H](O)[C@H](O)[C@H]([C@@H]([C@H]1O)OP(=O)(O)O)OP(=O)(O)O)OInChIKey: IGQSAMXNWMLOOS-GGDMTQDZSA-NInChI: InChI=1S/C45H85O19P3/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-38(46)59-35-37(61-39(47)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2)36-60-67(57,58)64-43-40(48)41(49)44(62-65(51,52)53)45(42(43)50)63-66(54,55)56/h17-20,37,40-45,48-50H,3-16,21-36H2,1-2H3,(H,57,58)(H2,51,52,53)(H2,54,55,56)/b19-17-,20-18-/t37-,40-,41+,42+,43-,44-,45-/m1/s1Synonyms: phosphatidylinositol-4,5-bisphosphate;PIP2
