7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione

C23H40N4O2S — CID 3120013

IUPAC7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H40N4O2S/c1-4-6-8-10-11-12-13-15-17-27-19-20(26(3)22(29)25-21(19)28)24-23(27)30-18-16-14-9-7-5-2/h4-18H2,1-3H3,(H,25,28,29)
InChIKeyJXQPPCVBOZTTGA-UHFFFAOYSA-N
MW436.67 g/mol
LogP5.63
Rot. Bonds16

About 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione

7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione (PubChem CID 3120013) has the molecular formula C23H40N4O2S and a molecular weight of 436.67 g/mol. Its IUPAC name is 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
PubChem CID3120013
Molecular FormulaC23H40N4O2S
Molecular Weight436.67 g/mol
Exact Mass436.29
IUPAC Name7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione
SMILESCCCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C23H40N4O2S/c1-4-6-8-10-11-12-13-15-17-27-19-20(26(3)22(29)25-21(19)28)24-23(27)30-18-16-14-9-7-5-2/h4-18H2,1-3H3,(H,25,28,29)
InChIKeyJXQPPCVBOZTTGA-UHFFFAOYSA-N
XLogP5.63
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.67
LogP ≤ 55.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

7-decyl-3-methyl-8-octylsulfanylpurine-2,6-dione
CID 3120014
8-butylsulfanyl-7-dodecyl-3-methylpurine-2,6-dione
CID 3117186
8-heptylsulfanyl-3-methyl-7-propylpurine-2,6-dione
CID 5121525
3-methyl-7-octyl-8-propylsulfanylpurine-2,6-dione
CID 3101162
8-(3-hydroxypropylsulfanyl)-3-methyl-7-pentylpurine-2,6-dione
CID 3151060
8-[3-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)propylsulfanyl]-3-methyl-7-pentylpurine-2,6-dione
CID 3113208
3-methyl-8-(3-methylbutylsulfanyl)-7-pentylpurine-2,6-dione
CID 654877
7-heptyl-3-methyl-8-(2-methylpropylsulfanyl)purine-2,6-dione
CID 3119981
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
ethyl 2-(7-hexyl-3-methyl-2,6-dioxopurin-8-yl)sulfanylacetate
CID 3120051
7-[(4-chlorophenyl)methyl]-8-dodecylsulfanyl-3-methylpurine-2,6-dione
CID 3113037

Frequently Asked Questions

What is the IUPAC name of 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione?
The IUPAC name of 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione (CID 3120013) is 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione?
The canonical SMILES for 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione is CCCCCCCCCCn1c(SCCCCCCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione?
The InChIKey is JXQPPCVBOZTTGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H40N4O2S/c1-4-6-8-10-11-12-13-15-17-27-19-20(26(3)22(29)25-21(19)28)24-23(27)30-18-16-14-9-7-5-2/h4-18H2,1-3H3,(H,25,28,29).
What are the key properties of 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione?
7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione has a molecular weight of 436.67 g/mol, XLogP of 5.63, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-decyl-8-heptylsulfanyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 3120013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).