8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione

C14H23N5O2 — CID 664732

IUPAC8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H23N5O2/c1-5-7-8-19-10-11(16-13(19)15-9(3)6-2)18(4)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)
InChIKeyQRVFVWUCRIIFEI-UHFFFAOYSA-N
MW293.37 g/mol
LogP1.43
Rot. Bonds6

About 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione

8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione (PubChem CID 664732) has the molecular formula C14H23N5O2 and a molecular weight of 293.37 g/mol. Its IUPAC name is 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione
PubChem CID664732
Molecular FormulaC14H23N5O2
Molecular Weight293.37 g/mol
Exact Mass293.19
IUPAC Name8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione
SMILESCCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C14H23N5O2/c1-5-7-8-19-10-11(16-13(19)15-9(3)6-2)18(4)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21)
InChIKeyQRVFVWUCRIIFEI-UHFFFAOYSA-N
XLogP1.43
TPSA84.71 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.37
LogP ≤ 51.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione?
The IUPAC name of 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione (CID 664732) is 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione.
What is the SMILES notation for 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione?
The canonical SMILES for 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione is CCCCn1c(NC(C)CC)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione?
The InChIKey is QRVFVWUCRIIFEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23N5O2/c1-5-7-8-19-10-11(16-13(19)15-9(3)6-2)18(4)14(21)17-12(10)20/h9H,5-8H2,1-4H3,(H,15,16)(H,17,20,21).
What are the key properties of 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione?
8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione has a molecular weight of 293.37 g/mol, XLogP of 1.43, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(butan-2-ylamino)-7-butyl-3-methylpurine-2,6-dione is sourced from PubChem (CID 664732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).