3-propyl-7H-purine-2,6-dione

C8H10N4O2 — CID 1676

IUPAC3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKeySIQPXVQCUCHWDI-UHFFFAOYSA-N
MW194.19 g/mol
LogP-0.18
Rot. Bonds2

About 3-propyl-7H-purine-2,6-dione

3-propyl-7H-purine-2,6-dione (PubChem CID 1676) has the molecular formula C8H10N4O2 and a molecular weight of 194.19 g/mol. Its IUPAC name is 3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-propyl-7H-purine-2,6-dione
PubChem CID1676
Molecular FormulaC8H10N4O2
Molecular Weight194.19 g/mol
Exact Mass194.08
IUPAC Name3-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)[nH]c(=O)c2[nH]cnc21
InChIInChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14)
InChIKeySIQPXVQCUCHWDI-UHFFFAOYSA-N
XLogP-0.18
TPSA83.54 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.19
LogP ≤ 5-0.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

Caffeine
CID 2519
Theophylline
CID 2153
Theobromine
CID 5429
Guanine
CID 135398634
Xanthine
CID 1188
Hypoxanthine
CID 135398638
Aminophylline
CID 9433
7-Methylxanthine
CID 68374
Pentoxifylline
CID 4740
Proxyphylline
CID 4977
Paraxanthine
CID 4687
Propentofylline
CID 4938

Frequently Asked Questions

What is the IUPAC name of 3-propyl-7H-purine-2,6-dione?
The IUPAC name of 3-propyl-7H-purine-2,6-dione (CID 1676) is 3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 3-propyl-7H-purine-2,6-dione is CCCn1c(=O)[nH]c(=O)c2[nH]cnc21.
What is the InChIKey of 3-propyl-7H-purine-2,6-dione?
The InChIKey is SIQPXVQCUCHWDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H10N4O2/c1-2-3-12-6-5(9-4-10-6)7(13)11-8(12)14/h4H,2-3H2,1H3,(H,9,10)(H,11,13,14).
What are the key properties of 3-propyl-7H-purine-2,6-dione?
3-propyl-7H-purine-2,6-dione has a molecular weight of 194.19 g/mol, XLogP of -0.18, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 1676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).