1,3-dibutyl-8-iodo-7H-purine-2,6-dione

C13H19IN4O2 — CID 11406633

IUPAC1,3-dibutyl-8-iodo-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(I)nc2n(CCCC)c1=O
InChIInChI=1S/C13H19IN4O2/c1-3-5-7-17-10-9(15-12(14)16-10)11(19)18(13(17)20)8-6-4-2/h3-8H2,1-2H3,(H,15,16)
InChIKeyNVXIYTQSSBFAGO-UHFFFAOYSA-N
MW390.23 g/mol
LogP2.09
Rot. Bonds6

About 1,3-dibutyl-8-iodo-7H-purine-2,6-dione

1,3-dibutyl-8-iodo-7H-purine-2,6-dione (PubChem CID 11406633) has the molecular formula C13H19IN4O2 and a molecular weight of 390.23 g/mol. Its IUPAC name is 1,3-dibutyl-8-iodo-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dibutyl-8-iodo-7H-purine-2,6-dione
PubChem CID11406633
Molecular FormulaC13H19IN4O2
Molecular Weight390.23 g/mol
Exact Mass390.06
IUPAC Name1,3-dibutyl-8-iodo-7H-purine-2,6-dione
SMILESCCCCn1c(=O)c2[nH]c(I)nc2n(CCCC)c1=O
InChIInChI=1S/C13H19IN4O2/c1-3-5-7-17-10-9(15-12(14)16-10)11(19)18(13(17)20)8-6-4-2/h3-8H2,1-2H3,(H,15,16)
InChIKeyNVXIYTQSSBFAGO-UHFFFAOYSA-N
XLogP2.09
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1,3-dibutyl-8-(3-oxobutyl)-7H-purine-2,6-dione
CID 157241521
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
CID 143405412
3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
3-(8-tert-butyl-1-nonyl-2,6-dioxo-7H-purin-3-yl)propanamide
CID 70242188
8-(4-iodophenyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 11123022
2,2,2-trifluoro-N-[3-(8-methyl-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]acetamide
CID 89048476
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230

Frequently Asked Questions

What is the IUPAC name of 1,3-dibutyl-8-iodo-7H-purine-2,6-dione?
The IUPAC name of 1,3-dibutyl-8-iodo-7H-purine-2,6-dione (CID 11406633) is 1,3-dibutyl-8-iodo-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dibutyl-8-iodo-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dibutyl-8-iodo-7H-purine-2,6-dione is CCCCn1c(=O)c2[nH]c(I)nc2n(CCCC)c1=O.
What is the InChIKey of 1,3-dibutyl-8-iodo-7H-purine-2,6-dione?
The InChIKey is NVXIYTQSSBFAGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19IN4O2/c1-3-5-7-17-10-9(15-12(14)16-10)11(19)18(13(17)20)8-6-4-2/h3-8H2,1-2H3,(H,15,16).
What are the key properties of 1,3-dibutyl-8-iodo-7H-purine-2,6-dione?
1,3-dibutyl-8-iodo-7H-purine-2,6-dione has a molecular weight of 390.23 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibutyl-8-iodo-7H-purine-2,6-dione is sourced from PubChem (CID 11406633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).