7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

C104H150N38O19S12 — CID 165086574

About 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one

7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (PubChem CID 165086574) has the molecular formula C104H150N38O19S12 and a molecular weight of 2621.39 g/mol. Its IUPAC name is 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

Molecular Properties

• Compound Name: 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
• PubChem CID: 165086574
• Molecular Formula: C104H150N38O19S12
• Molecular Weight: 2621.39 g/mol
• Exact Mass: 2618.86
• IUPAC Name: 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one
• SMILES: C=C(O)Cn1cnc2c1c(=S)n(C)c(=O)n2C.CCCCn1cnc2c1c(=S)n(C)c(=O)n2C.CN1CCN(CCSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)CC1.COCCn1c(=O)n(C)c(=S)c2[nH]c(SCCN3CCOCC3)nc21.Cn1c(=O)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2c(ncn2CC(=O)C2CC2)n(C)c1=O
• InChI: InChI=1S/C15H23N5O3S2.C14H22N6OS2.C14H21N5O4S.2C14H21N5O3S2.C12H14N4O2S.C11H16N4OS.C10H12N4O2S/c1-18-13(24)11-12(20(15(18)21)5-7-22-2)17-14(16-11)25-10-6-19-3-8-23-9-4-19;1-17-4-6-20(7-5-17)8-9-23-13-15-10-11(16-13)18(2)14(21)19(3)12(10)22;1-17-12(21)10-11(19(2-6-20)14(17)22)16-13(15-10)24-9-5-18-3-7-23-8-4-18;2*1-17-12(23)10-11(19(2-6-20)14(17)21)16-13(15-10)24-9-5-18-3-7-22-8-4-18;1-14-10-9(11(19)15(2)12(14)18)16(6-13-10)5-8(17)7-3-4-7;1-4-5-6-15-7-12-9-8(15)10(17)14(3)11(16)13(9)2;1-6(15)4-14-5-11-8-7(14)9(17)13(3)10(16)12(8)2/h3-10H2,1-2H3,(H,16,17);4-9H2,1-3H3,(H,15,16);3*20H,2-9H2,1H3,(H,15,16);6-7H,3-5H2,1-2H3;7H,4-6H2,1-3H3;5,15H,1,4H2,2-3H3
• InChIKey: VZRQCFLINDXTMB-UHFFFAOYSA-N
• XLogP: 4.05
• TPSA: 592.95 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 64
• Rotatable Bonds: 37
• Heavy Atoms: 173
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2621.39
LogP ≤ 5	4.05
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	64

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?

The IUPAC name of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one (CID 165086574) is 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one.

What is the SMILES notation for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?

The canonical SMILES for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is C=C(O)Cn1cnc2c1c(=S)n(C)c(=O)n2C.CCCCn1cnc2c1c(=S)n(C)c(=O)n2C.CN1CCN(CCSc2nc3c([nH]2)c(=S)n(C)c(=O)n3C)CC1.COCCn1c(=O)n(C)c(=S)c2[nH]c(SCCN3CCOCC3)nc21.Cn1c(=O)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2[nH]c(SCCN3CCOCC3)nc2n(CCO)c1=O.Cn1c(=S)c2c(ncn2CC(=O)C2CC2)n(C)c1=O.

What is the InChIKey of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?

The InChIKey is VZRQCFLINDXTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H23N5O3S2.C14H22N6OS2.C14H21N5O4S.2C14H21N5O3S2.C12H14N4O2S.C11H16N4OS.C10H12N4O2S/c1-18-13(24)11-12(20(15(18)21)5-7-22-2)17-14(16-11)25-10-6-19-3-8-23-9-4-19;1-17-4-6-20(7-5-17)8-9-23-13-15-10-11(16-13)18(2)14(21)19(3)12(10)22;1-17-12(21)10-11(19(2-6-20)14(17)22)16-13(15-10)24-9-5-18-3-7-23-8-4-18;2*1-17-12(23)10-11(19(2-6-20)14(17)21)16-13(15-10)24-9-5-18-3-7-22-8-4-18;1-14-10-9(11(19)15(2)12(14)18)16(6-13-10)5-8(17)7-3-4-7;1-4-5-6-15-7-12-9-8(15)10(17)14(3)11(16)13(9)2;1-6(15)4-14-5-11-8-7(14)9(17)13(3)10(16)12(8)2/h3-10H2,1-2H3,(H,16,17);4-9H2,1-3H3,(H,15,16);3*20H,2-9H2,1H3,(H,15,16);6-7H,3-5H2,1-2H3;7H,4-6H2,1-3H3;5,15H,1,4H2,2-3H3.

What are the key properties of 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one?

7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one has a molecular weight of 2621.39 g/mol, XLogP of 4.05, 37 rotatable bonds, 9 hydrogen bond donors, and 64 hydrogen bond acceptors.

Where does this data come from?

All data for 7-butyl-1,3-dimethyl-6-sulfanylidenepurin-2-one;7-(2-cyclopropyl-2-oxoethyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;1,3-dimethyl-8-[2-(4-methylpiperazin-1-yl)ethylsulfanyl]-6-sulfanylidene-7H-purin-2-one;3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-7H-purine-2,6-dione;bis(3-(2-hydroxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one);7-(2-hydroxyprop-2-enyl)-1,3-dimethyl-6-sulfanylidenepurin-2-one;3-(2-methoxyethyl)-1-methyl-8-(2-morpholin-4-ylethylsulfanyl)-6-sulfanylidene-7H-purin-2-one is sourced from PubChem (CID 165086574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).