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Xanthines
Description:
Purine derivatives with a ketone group conjugated at carbons 2 and 6 of the purine moiety.
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8-Cyclopentyl-1,3-dipropylxanthineCas Number: 102146-07-6 Compound CID: 1329Formula: C16H24N4O2 Molecular Weight: 304.39IUPAC Name: 8-cyclopentyl-1,3-dipropyl-7H-purine-2,6-dioneSMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3CCCC3InChIKey: FFBDFADSZUINTG-UHFFFAOYSA-NInChI: InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)Synonyms: PD 116948 | DPCPX -
8-Cyclopentyl-1,3-dimethylxanthineCas Number: 35873-49-5 Compound CID: 1917Formula: C12H16N4O2 Molecular Weight: 248.28IUPAC Name: 8-cyclopentyl-1,3-dimethyl-7H-purine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)C3CCCC3InChIKey: SCVHFRLUNIOSGI-UHFFFAOYSA-NInChI: InChI=1S/C12H16N4O2/c1-15-10-8(11(17)16(2)12(15)18)13-9(14-10)7-5-3-4-6-7/h7H,3-6H2,1-2H3,(H,13,14) -
8-(Hydroxymethyl)-1，3-dimethyl-1H-purine-2，6(3H，7H)-dioneCas Number: 2879-16-5Formula: C8H10N4O3 Molecular Weight: 210.19SMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=N2)COInChIKey: GHYKZCOUOKEWNN-UHFFFAOYSA-NInChI: InChI=1S/C8H10N4O3/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15/h13H,3H2,1-2H3,(H,9,10) -
1，3，9-Trimethyl-3，9-dihydro-1H-purine-2，6-dioneCas Number: 519-32-4 Compound CID: 1326Formula: C8H10N4O2IUPAC Name: 1,3,9-trimethylpurine-2,6-dioneSMILES: CN1C=NC2=C1N(C(=O)N(C2=O)C)CInChIKey: LPHGQDQBBGAPDZ-UHFFFAOYSA-NInChI: InChI=1S/C8H10N4O2/c1-10-4-9-5-6(10)11(2)8(14)12(3)7(5)13/h4H,1-3H3
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1,3,7-Trimethyluric AcidFormula: C8H10N4O3 Molecular Weight: 210.19IUPAC Name: 1,3,7-trimethyl-9H-purine-2,6,8-trioneSMILES: CN1C2=C(NC1=O)N(C(=O)N(C2=O)C)CInChIKey: BYXCFUMGEBZDDI-UHFFFAOYSA-NInChI: InChI=1S/C8H10N4O3/c1-10-4-5(9-7(10)14)11(2)8(15)12(3)6(4)13/h1-3H3,(H,9,14)Synonyms: 1,3,7-Trimethyl-9H-purine-2,6,8-trione | 1,3,7-Trimethyl-7,9-dihydro-1H-purine-2,6,8(3H)-trione
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1-Methyluric AcidFormula: C6H6N4O3 Molecular Weight: 182.14IUPAC Name: 1-methyl-7,9-dihydro-3H-purine-2,6,8-trioneSMILES: CN1C(=O)C2=C(NC(=O)N2)NC1=OInChIKey: QFDRTQONISXGJA-UHFFFAOYSA-NInChI: InChI=1S/C6H6N4O3/c1-10-4(11)2-3(9-6(10)13)8-5(12)7-2/h1H3,(H,9,13)(H2,7,8,12)
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XanthineFormula: C5H4N4O2 Molecular Weight: 152.11IUPAC Name: 3,7-dihydropurine-2,6-dioneSMILES: C1=NC2=C(N1)C(=O)NC(=O)N2InChIKey: LRFVTYWOQMYALW-UHFFFAOYSA-NInChI: InChI=1S/C5H4N4O2/c10-4-2-3(7-1-6-2)8-5(11)9-4/h1H,(H3,6,7,8,9,10,11)
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3-Isobutyl-1-methylxanthineCas Number: 28822-58-4 EC Number: 249-259-3Formula: C10H14N4O2 Molecular Weight: 222.24IUPAC Name: 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dioneSMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-NInChI: InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
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8-Bromo-7-(but-2-yn-1-yl)-3-methyl-1-((4-methylquinazolin-2-yl)methyl)-1H-purine-2，6(3H，7H)-dioneCas Number: 853029-57-9Formula: C20H17BrN6O2 Molecular Weight: 453.29IUPAC Name: 8-bromo-7-but-2-ynyl-3-methyl-1-[(4-methylquinazolin-2-yl)methyl]purine-2,6-dioneSMILES: CC#CCN1C2=C(N=C1Br)N(C(=O)N(C2=O)CC3=NC4=CC=CC=C4C(=N3)C)CInChIKey: RCZJXCXNYGHNSR-UHFFFAOYSA-NInChI: InChI=1S/C20H17BrN6O2/c1-4-5-10-26-16-17(24-19(26)21)25(3)20(29)27(18(16)28)11-15-22-12(2)13-8-6-7-9-14(13)23-15/h6-9H,10-11H2,1-3H3Synonyms: 1-[(4-Methylquinazolin-2-yl)methyl]-3-methyl-7-(2-butyn-1-yl)-8-bromoxanthine | 8-Bromo-7-(2-butyn-1-yl)-3,7-dihydro-...
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TheodrenalineCas Number: 13460-98-5 Compound CID: 71857Formula: C17H21N5O5 Molecular Weight: 375.4IUPAC Name: 7-[2-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]ethyl]-1,3-dimethylpurine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCNCC(C3=CC(=C(C=C3)O)O)OInChIKey: WMCMJIGLYZDKRN-UHFFFAOYSA-NInChI: InChI=1S/C17H21N5O5/c1-20-15-14(16(26)21(2)17(20)27)22(9-19-15)6-5-18-8-13(25)10-3-4-11(23)12(24)7-10/h3-4,7,9,13,18,23-25H,5-6,8H2,1-2H3
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ArofyllineCas Number: 136145-07-8 Compound CID: 166553Formula: C14H13ClN4O2 Molecular Weight: 304.73IUPAC Name: 3-(4-chlorophenyl)-1-propyl-7H-purine-2,6-dioneSMILES: CCCN1C(=O)C2=C(N=CN2)N(C1=O)C3=CC=C(C=C3)ClInChIKey: GVTLDPJNRVMCAL-UHFFFAOYSA-NInChI: InChI=1S/C14H13ClN4O2/c1-2-7-18-13(20)11-12(17-8-16-11)19(14(18)21)10-5-3-9(15)4-6-10/h3-6,8H,2,7H2,1H3,(H,16,17)
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1，3-Dimethyl-8-thioxo-3，7，8，9-tetrahydro-1H-purine-2，6-dioneCas Number: 1784-70-9 Compound CID: 736380Formula: C7H8N4O2S Molecular Weight: 212.23IUPAC Name: 1,3-dimethyl-8-sulfanylidene-7,9-dihydropurine-2,6-dioneSMILES: CN1C2=C(C(=O)N(C1=O)C)NC(=S)N2InChIKey: NBQIXPZKEFZVMP-UHFFFAOYSA-NInChI: InChI=1S/C7H8N4O2S/c1-10-4-3(8-6(14)9-4)5(12)11(2)7(10)13/h1-2H3,(H2,8,9,14)
