3-methyl-7-propylpurine-2,6-dione

C9H12N4O2 — CID 3314397

IUPAC3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKeyMHNVSFOURBQRPK-UHFFFAOYSA-N
MW208.22 g/mol
LogP-0.17
Rot. Bonds2

About 3-methyl-7-propylpurine-2,6-dione

3-methyl-7-propylpurine-2,6-dione (PubChem CID 3314397) has the molecular formula C9H12N4O2 and a molecular weight of 208.22 g/mol. Its IUPAC name is 3-methyl-7-propylpurine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-propylpurine-2,6-dione
PubChem CID3314397
Molecular FormulaC9H12N4O2
Molecular Weight208.22 g/mol
Exact Mass208.10
IUPAC Name3-methyl-7-propylpurine-2,6-dione
SMILESCCCn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15)
InChIKeyMHNVSFOURBQRPK-UHFFFAOYSA-N
XLogP-0.17
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.22
LogP ≤ 5-0.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

Caffeine
CID 2519
Theophylline
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Theobromine
CID 5429
Xanthine
CID 1188
Paraxanthine
CID 4687
Temozolomide
CID 5394
Diprophylline
CID 3182
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
1-Methylxanthine
CID 80220
Propentofylline
CID 4938

Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-propylpurine-2,6-dione?
The IUPAC name of 3-methyl-7-propylpurine-2,6-dione (CID 3314397) is 3-methyl-7-propylpurine-2,6-dione.
What is the SMILES notation for 3-methyl-7-propylpurine-2,6-dione?
The canonical SMILES for 3-methyl-7-propylpurine-2,6-dione is CCCn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-propylpurine-2,6-dione?
The InChIKey is MHNVSFOURBQRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O2/c1-3-4-13-5-10-7-6(13)8(14)11-9(15)12(7)2/h5H,3-4H2,1-2H3,(H,11,14,15).
What are the key properties of 3-methyl-7-propylpurine-2,6-dione?
3-methyl-7-propylpurine-2,6-dione has a molecular weight of 208.22 g/mol, XLogP of -0.17, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-propylpurine-2,6-dione is sourced from PubChem (CID 3314397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).