N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

C116H120F2N40O27S2+2 — CID 159747666

About N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide

N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (PubChem CID 159747666) has the molecular formula C116H120F2N40O27S2+2 and a molecular weight of 2608.62 g/mol. Its IUPAC name is N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.

Molecular Properties

• Compound Name: N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
• PubChem CID: 159747666
• Molecular Formula: C116H120F2N40O27S2+2
• Molecular Weight: 2608.62 g/mol
• Exact Mass: 2606.86
• IUPAC Name: N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide
• SMILES: C=S(N)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc([N+](C)=O)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(C)(F)F)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O
• InChI: InChI=1S/C22H21N5O4.C17H17F2N5O3.C17H18N6O4.C16H16N6O5.C16H18N6O4S.C16H16N6O4.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-17(18,19)10-5-4-6-11(7-10)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2;1-10-7-11(22(4)27)5-6-12(10)19-13(24)8-23-9-18-15-14(23)16(25)21(3)17(26)20(15)2;1-9-4-5-10(11(6-9)22(26)27)18-12(23)7-21-8-17-14-13(21)15(24)20(3)16(25)19(14)2;1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-12(23)19-10-4-6-11(7-5-10)27(3,17)26;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,9H,8H2,1-3H3,(H,21,25);5-7,9H,8H2,1-4H3;4-6,8H,7H2,1-3H3,(H,18,23);4-7,9H,3,8H2,1-2H3,(H2,17,26)(H,19,23);4-7,9H,8H2,1-3H3;3-4,6H,5H2,1-2H3,(H,13,15,19)/p+2
• InChIKey: RBFHTOTXZWGXKU-UHFFFAOYSA-P
• XLogP: 2.21
• TPSA: 784.95 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 57
• Rotatable Bonds: 29
• Heavy Atoms: 187
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2608.62
LogP ≤ 5	2.21
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	57

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?

The IUPAC name of N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide (CID 159747666) is N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide.

What is the SMILES notation for N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?

The canonical SMILES for N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is C=S(N)(=O)c1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)cc1.Cc1cc([N+](C)=O)ccc1NC(=O)Cn1cnc2c1c(=O)n(C)c(=O)n2C.Cc1ccc(NC(=O)Cn2cnc3c2c(=O)n(C)c(=O)n3C)c([N+](=O)[O-])c1.Cn1c(=O)c2c(ncn2CC(=O)Nc2ccc(OCc3ccccc3)cc2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc(C(C)(F)F)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.Cn1c(=O)c2c(ncn2CC(=O)Nc2nccs2)n(C)c1=O.

What is the InChIKey of N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?

The InChIKey is RBFHTOTXZWGXKU-UHFFFAOYSA-P. The full InChI is InChI=1S/C22H21N5O4.C17H17F2N5O3.C17H18N6O4.C16H16N6O5.C16H18N6O4S.C16H16N6O4.C12H12N6O3S/c1-25-20-19(21(29)26(2)22(25)30)27(14-23-20)12-18(28)24-16-8-10-17(11-9-16)31-13-15-6-4-3-5-7-15;1-17(18,19)10-5-4-6-11(7-10)21-12(25)8-24-9-20-14-13(24)15(26)23(3)16(27)22(14)2;1-10-7-11(22(4)27)5-6-12(10)19-13(24)8-23-9-18-15-14(23)16(25)21(3)17(26)20(15)2;1-9-4-5-10(11(6-9)22(26)27)18-12(23)7-21-8-17-14-13(21)15(24)20(3)16(25)19(14)2;1-20-14-13(15(24)21(2)16(20)25)22(9-18-14)8-12(23)19-10-4-6-11(7-5-10)27(3,17)26;1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26;1-16-9-8(10(20)17(2)12(16)21)18(6-14-9)5-7(19)15-11-13-3-4-22-11/h3-11,14H,12-13H2,1-2H3,(H,24,28);4-7,9H,8H2,1-3H3,(H,21,25);5-7,9H,8H2,1-4H3;4-6,8H,7H2,1-3H3,(H,18,23);4-7,9H,3,8H2,1-2H3,(H2,17,26)(H,19,23);4-7,9H,8H2,1-3H3;3-4,6H,5H2,1-2H3,(H,13,15,19)/p+2.

What are the key properties of N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide?

N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide has a molecular weight of 2608.62 g/mol, XLogP of 2.21, 29 rotatable bonds, 8 hydrogen bond donors, and 57 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(amino-methylidene-oxo-λ6-sulfanyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;N-[3-(1,1-difluoroethyl)phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide;[4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-3-methylphenyl]-methyl-oxoazanium;[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-methyl-2-nitrophenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-phenylmethoxyphenyl)acetamide;2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(1,3-thiazol-2-yl)acetamide is sourced from PubChem (CID 159747666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).