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

C12H18N4O2 — CID 10198863

IUPAC1-butyl-3-propyl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIInChI=1S/C12H18N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyAXDZQZQUNHYUGL-UHFFFAOYSA-N
MW250.30 g/mol
LogP1.10
Rot. Bonds5

About 1-butyl-3-propyl-7H-purine-2,6-dione

1-butyl-3-propyl-7H-purine-2,6-dione (PubChem CID 10198863) has the molecular formula C12H18N4O2 and a molecular weight of 250.30 g/mol. Its IUPAC name is 1-butyl-3-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-3-propyl-7H-purine-2,6-dione
PubChem CID10198863
Molecular FormulaC12H18N4O2
Molecular Weight250.30 g/mol
Exact Mass250.14
IUPAC Name1-butyl-3-propyl-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O
InChIInChI=1S/C12H18N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8H,3-7H2,1-2H3,(H,13,14)
InChIKeyAXDZQZQUNHYUGL-UHFFFAOYSA-N
XLogP1.10
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.30
LogP ≤ 51.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-3-propyl-7H-purine-2,6-dione?
The IUPAC name of 1-butyl-3-propyl-7H-purine-2,6-dione (CID 10198863) is 1-butyl-3-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 1-butyl-3-propyl-7H-purine-2,6-dione?
The canonical SMILES for 1-butyl-3-propyl-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]cnc2n(CCC)c1=O.
What is the InChIKey of 1-butyl-3-propyl-7H-purine-2,6-dione?
The InChIKey is AXDZQZQUNHYUGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O2/c1-3-5-7-16-11(17)9-10(14-8-13-9)15(6-4-2)12(16)18/h8H,3-7H2,1-2H3,(H,13,14).
What are the key properties of 1-butyl-3-propyl-7H-purine-2,6-dione?
1-butyl-3-propyl-7H-purine-2,6-dione has a molecular weight of 250.30 g/mol, XLogP of 1.10, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-3-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 10198863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).