7-butyl-3-methyl-8-(propylamino)purine-2,6-dione

C13H21N5O2 — CID 663503

IUPAC7-butyl-3-methyl-8-(propylamino)purine-2,6-dione
SMILESCCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)
InChIKeyDSDBIQSCSNPLHP-UHFFFAOYSA-N
MW279.34 g/mol
LogP1.05
Rot. Bonds6

About 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione

7-butyl-3-methyl-8-(propylamino)purine-2,6-dione (PubChem CID 663503) has the molecular formula C13H21N5O2 and a molecular weight of 279.34 g/mol. Its IUPAC name is 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione.

Molecular Properties

Compound Name7-butyl-3-methyl-8-(propylamino)purine-2,6-dione
PubChem CID663503
Molecular FormulaC13H21N5O2
Molecular Weight279.34 g/mol
Exact Mass279.17
IUPAC Name7-butyl-3-methyl-8-(propylamino)purine-2,6-dione
SMILESCCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C13H21N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20)
InChIKeyDSDBIQSCSNPLHP-UHFFFAOYSA-N
XLogP1.05
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.34
LogP ≤ 51.05
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione?
The IUPAC name of 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione (CID 663503) is 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione.
What is the SMILES notation for 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione?
The canonical SMILES for 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione is CCCCn1c(NCCC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione?
The InChIKey is DSDBIQSCSNPLHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O2/c1-4-6-8-18-9-10(15-12(18)14-7-5-2)17(3)13(20)16-11(9)19/h4-8H2,1-3H3,(H,14,15)(H,16,19,20).
What are the key properties of 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione?
7-butyl-3-methyl-8-(propylamino)purine-2,6-dione has a molecular weight of 279.34 g/mol, XLogP of 1.05, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7-butyl-3-methyl-8-(propylamino)purine-2,6-dione is sourced from PubChem (CID 663503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).