8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione

C20H25BrN8O4S — CID 3113208

IUPAC8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H25BrN8O4S/c1-4-5-6-8-29-12-14(27(3)19(33)25-16(12)31)23-20(29)34-10-7-9-28-11-13(22-17(28)21)26(2)18(32)24-15(11)30/h4-10H2,1-3H3,(H,24,30,32)(H,25,31,33)
InChIKeyVREPZMKGEOVWGE-UHFFFAOYSA-N
MW553.44 g/mol
LogP1.30
Rot. Bonds9

About 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione

8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione (PubChem CID 3113208) has the molecular formula C20H25BrN8O4S and a molecular weight of 553.44 g/mol. Its IUPAC name is 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione.

Molecular Properties

Compound Name8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
PubChem CID3113208
Molecular FormulaC20H25BrN8O4S
Molecular Weight553.44 g/mol
Exact Mass552.09
IUPAC Name8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
SMILESCCCCCn1c(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H25BrN8O4S/c1-4-5-6-8-29-12-14(27(3)19(33)25-16(12)31)23-20(29)34-10-7-9-28-11-13(22-17(28)21)26(2)18(32)24-15(11)30/h4-10H2,1-3H3,(H,24,30,32)(H,25,31,33)
InChIKeyVREPZMKGEOVWGE-UHFFFAOYSA-N
XLogP1.30
TPSA145.36 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds9
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.44
LogP ≤ 51.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione with MolForge

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Related Compounds

7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
CID 3120013
7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
8-(2-bromoethylsulfanyl)-3-methyl-7-propylpurine-2,6-dione
CID 4296096
2-(7-decyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetamide
CID 2857487
2-(7-butyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetic acid
CID 4314624

Frequently Asked Questions

What is the IUPAC name of 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione?
The IUPAC name of 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione (CID 3113208) is 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione.
What is the SMILES notation for 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione?
The canonical SMILES for 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione is CCCCCn1c(SCCCn2c(Br)nc3c2c(=O)[nH]c(=O)n3C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione?
The InChIKey is VREPZMKGEOVWGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25BrN8O4S/c1-4-5-6-8-29-12-14(27(3)19(33)25-16(12)31)23-20(29)34-10-7-9-28-11-13(22-17(28)21)26(2)18(32)24-15(11)30/h4-10H2,1-3H3,(H,24,30,32)(H,25,31,33).
What are the key properties of 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione?
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione has a molecular weight of 553.44 g/mol, XLogP of 1.30, 9 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione is sourced from PubChem (CID 3113208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).