1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione

C17H26N4O3 — CID 157241521

IUPAC1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(CCC(C)=O)nc2n(CCCC)c1=O
InChIInChI=1S/C17H26N4O3/c1-4-6-10-20-15-14(18-13(19-15)9-8-12(3)22)16(23)21(17(20)24)11-7-5-2/h4-11H2,1-3H3,(H,18,19)
InChIKeyAVGSFNMHPGQZEQ-UHFFFAOYSA-N
MW334.42 g/mol
LogP2.01
Rot. Bonds9

About 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione

1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione (PubChem CID 157241521) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
PubChem CID157241521
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(CCC(C)=O)nc2n(CCCC)c1=O
InChIInChI=1S/C17H26N4O3/c1-4-6-10-20-15-14(18-13(19-15)9-8-12(3)22)16(23)21(17(20)24)11-7-5-2/h4-11H2,1-3H3,(H,18,19)
InChIKeyAVGSFNMHPGQZEQ-UHFFFAOYSA-N
XLogP2.01
TPSA89.75 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 52.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-[1,3-bis(2-carboxyethyl)-2,6-dioxo-7H-purin-8-yl]propanoic acid
CID 175147253
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
8-[5-(2,5-dioxopyrrol-1-yl)pentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10453675
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
(E)-4-[5-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)pentylamino]-4-oxobut-2-enoic acid
CID 10477169
3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
CID 70242188
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione (CID 157241521) is 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]c(CCC(C)=O)nc2n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione?
The InChIKey is AVGSFNMHPGQZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/c1-4-6-10-20-15-14(18-13(19-15)9-8-12(3)22)16(23)21(17(20)24)11-7-5-2/h4-11H2,1-3H3,(H,18,19).
What are the key properties of 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione?
1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione has a molecular weight of 334.42 g/mol, XLogP of 2.01, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione is sourced from PubChem (CID 157241521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).