1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione

C121H165N44O25S- — CID 158376625

IUPAC1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C15H16N4O2.C13H12N4O5S.C13H12N4O2.C11H16N4O2.C10H6N4O2.C10H14N4O2.3C8H10N4O2.2C7H8N4O2.11CH4/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8;1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;;;;;;;;/h5-9H,3-4H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,14,15)(H,20,21,22);3-7H,1-2H3,(H,14,15);7H,3-6H2,1-2H3,(H,12,13);1-4H,(H2,12,13,14,15,16);5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*4H,2-3H2,1H3,(H,9,10)(H,11,13,14);3H,1-2H3,(H,9,13);3H,1-2H3,(H,8,9);11*1H4/p-1
InChIKeyGVGZUNREMXUQGX-UHFFFAOYSA-M
MW2668.00 g/mol
LogP6.23
Rot. Bonds16

About 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione

1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione (PubChem CID 158376625) has the molecular formula C121H165N44O25S- and a molecular weight of 2668.00 g/mol. Its IUPAC name is 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione.

Molecular Properties

Compound Name1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione
PubChem CID158376625
Molecular FormulaC121H165N44O25S-
Molecular Weight2668.00 g/mol
Exact Mass2666.27
IUPAC Name1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione
SMILESC.C.C.C.C.C.C.C.C.C.C.CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1
InChIInChI=1S/C15H16N4O2.C13H12N4O5S.C13H12N4O2.C11H16N4O2.C10H6N4O2.C10H14N4O2.3C8H10N4O2.2C7H8N4O2.11CH4/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8;1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;;;;;;;;/h5-9H,3-4H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,14,15)(H,20,21,22);3-7H,1-2H3,(H,14,15);7H,3-6H2,1-2H3,(H,12,13);1-4H,(H2,12,13,14,15,16);5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*4H,2-3H2,1H3,(H,9,10)(H,11,13,14);3H,1-2H3,(H,9,13);3H,1-2H3,(H,8,9);11*1H4/p-1
InChIKeyGVGZUNREMXUQGX-UHFFFAOYSA-M
XLogP6.23
TPSA886.36 Ų
H-Bond Donors13
H-Bond Acceptors56
Rotatable Bonds16
Heavy Atoms191
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002668.00
LogP ≤ 56.23
H-Bond Donors ≤ 513
H-Bond Acceptors ≤ 1056

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Analyze 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione with MolForge

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Related Compounds

N-benzyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-methyl-N-phenyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;molecular hydrogen;N-phenyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(4-propan-2-ylsulfonylphenyl)-N-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;2-(4-propan-2-ylsulfonylphenyl)-N-pyridin-3-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 158060381
2-(3-bromopropyl)-6-methyl-1-(4-methylphenyl)sulfonylindole;1,3-dimethyl-7-[3-(6-methyl-2,3-dihydro-1H-indol-2-yl)propyl]purine-2,6-dione;1,3-dimethyl-7-[3-[6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-2-yl]propyl]purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;6-methyl-2,3-dihydro-1H-indole;6-methyl-1-(4-methylphenyl)sulfonyl-2,3-dihydroindole
CID 159434051
N-benzyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;N-methyl-N-phenyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide;bis(N-phenyl-2-(4-propan-2-ylsulfonylphenyl)-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide);2-(4-propan-2-ylsulfonylphenyl)-N-pyridin-2-yl-5H-pyrrolo[2,3-b]pyrazine-7-carboxamide
CID 159616962
1,3-diethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione
CID 160249956
CID 160419195
CID 160419195
1,3-diethyl-7-methyl-8-phenylpurine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;3-(2-methylpropyl)-1-propyl-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethyl-8-phenylpurine-2,6-dione;1,3,7-trimethylpurine-2,6-dione
CID 160887259
1,3-dimethyl-7H-purine-2,6-dione;bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
CID 173372460
Bis(1-phenyl-3,7-dihydropurine-2,6-dione);bis(8-phenyl-3,7-dihydropurine-2,6-dione)
CID 173375909

Frequently Asked Questions

What is the IUPAC name of 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione?
The IUPAC name of 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione (CID 158376625) is 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione.
What is the SMILES notation for 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione?
The canonical SMILES for 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione is C.C.C.C.C.C.C.C.C.C.C.CC(C)Cn1c(=O)n(C)c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.CCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.CCn1c(=O)c2[nH]c(-c3ccccc3)nc2n(CC)c1=O.Cn1c(=O)[nH]c2ncn(C)c2c1=O.Cn1c(=O)c2[nH]c(-c3ccc(S(=O)(=O)[O-])cc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]c(-c3ccccc3)nc2n(C)c1=O.Cn1c(=O)c2[nH]cnc2n(C)c1=O.Cn1c(=O)c2c(ncn2C)n(C)c1=O.O=c1[nH]c(=O)c2nc3ccccc3nc2[nH]1.
What is the InChIKey of 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione?
The InChIKey is GVGZUNREMXUQGX-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H16N4O2.C13H12N4O5S.C13H12N4O2.C11H16N4O2.C10H6N4O2.C10H14N4O2.3C8H10N4O2.2C7H8N4O2.11CH4/c1-3-18-13-11(14(20)19(4-2)15(18)21)16-12(17-13)10-8-6-5-7-9-10;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)7-3-5-8(6-4-7)23(20,21)22;1-16-11-9(12(18)17(2)13(16)19)14-10(15-11)8-6-4-3-5-7-8;1-3-5-14-9-8(12-7-13-9)10(16)15(6-4-2)11(14)17;15-9-7-8(13-10(16)14-9)12-6-4-2-1-3-5(6)11-7;1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16;1-10-4-9-6-5(10)7(13)12(3)8(14)11(6)2;2*1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14;1-10-3-8-5-4(10)6(12)11(2)7(13)9-5;1-10-5-4(8-3-9-5)6(12)11(2)7(10)13;;;;;;;;;;;/h5-9H,3-4H2,1-2H3,(H,16,17);3-6H,1-2H3,(H,14,15)(H,20,21,22);3-7H,1-2H3,(H,14,15);7H,3-6H2,1-2H3,(H,12,13);1-4H,(H2,12,13,14,15,16);5-6H,4H2,1-3H3,(H,11,12);4H,1-3H3;2*4H,2-3H2,1H3,(H,9,10)(H,11,13,14);3H,1-2H3,(H,9,13);3H,1-2H3,(H,8,9);11*1H4/p-1.
What are the key properties of 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione?
1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione has a molecular weight of 2668.00 g/mol, XLogP of 6.23, 16 rotatable bonds, 13 hydrogen bond donors, and 56 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzo[g]pteridine-2,4-dione;1,3-diethyl-8-phenyl-7H-purine-2,6-dione;4-(1,3-dimethyl-2,6-dioxo-7H-purin-8-yl)benzenesulfonate;1,3-dimethyl-8-phenyl-7H-purine-2,6-dione;1,3-dimethyl-7H-purine-2,6-dione;1,7-dimethyl-3H-purine-2,6-dione;1,3-dipropyl-7H-purine-2,6-dione;methane;1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione;bis(3-propyl-7H-purine-2,6-dione);1,3,7-trimethylpurine-2,6-dione is sourced from PubChem (CID 158376625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).