3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione

C13H18ClN5O3 — CID 143405412

IUPAC3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCN=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C13H18ClN5O3/c1-2-3-7-18-10-9(16-12(14)17-10)11(20)19(13(18)21)8-5-4-6-15-22/h2-8H2,1H3,(H,16,17)
InChIKeyQMQDIWOVACPYJY-UHFFFAOYSA-N
MW327.77 g/mol
LogP1.89
Rot. Bonds8

About 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione

3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione (PubChem CID 143405412) has the molecular formula C13H18ClN5O3 and a molecular weight of 327.77 g/mol. Its IUPAC name is 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
PubChem CID143405412
Molecular FormulaC13H18ClN5O3
Molecular Weight327.77 g/mol
Exact Mass327.11
IUPAC Name3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione
SMILESCCCCn1c(=O)n(CCCCN=O)c(=O)c2[nH]c(Cl)nc21
InChIInChI=1S/C13H18ClN5O3/c1-2-3-7-18-10-9(16-12(14)17-10)11(20)19(13(18)21)8-5-4-6-15-22/h2-8H2,1H3,(H,16,17)
InChIKeyQMQDIWOVACPYJY-UHFFFAOYSA-N
XLogP1.89
TPSA102.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.77
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-butyl-8-chloro-1-[3-(dimethylamino)propyl]-7H-purine-2,6-dione
CID 68516895
5-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)pentanenitrile
CID 59395706
2-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)ethylcarbamic acid
CID 68516999
1,3-dibutyl-8-iodo-7H-purine-2,6-dione
CID 11406633
2-[3-(8-chloro-2,6-dioxo-3-pentyl-7H-purin-1-yl)propyl]benzo[f]benzotriazole-4,9-dione
CID 59405245
8-chloro-1-propyl-3-(2,2,2-trifluoroethyl)-7H-purine-2,6-dione
CID 11197685
3-butyl-8-chloro-1-[4-[5-(3,5-dichlorophenyl)tetrazol-2-yl]butyl]-7H-purine-2,6-dione
CID 59395814
8-chloro-1-[4-[4-(methylamino)phenyl]butyl]-3-pentyl-7H-purine-2,6-dione
CID 143405389
3-butyl-8-chloro-1-[4-(5-phenyltetrazol-1-yl)butyl]-7H-purine-2,6-dione
CID 59395645
8-chloro-1-[3-(4-methylsulfonylphenyl)propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405120
8-chloro-1-[3-[1-(2-methylpropyl)pyrazol-4-yl]propyl]-3-pentyl-7H-purine-2,6-dione
CID 59405352
3-butyl-8-chloro-1-[3-[5-[(2-fluorophenyl)methyl]tetrazol-2-yl]propyl]-7H-purine-2,6-dione
CID 59395698

Frequently Asked Questions

What is the IUPAC name of 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione?
The IUPAC name of 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione (CID 143405412) is 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione.
What is the SMILES notation for 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione?
The canonical SMILES for 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione is CCCCn1c(=O)n(CCCCN=O)c(=O)c2[nH]c(Cl)nc21.
What is the InChIKey of 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione?
The InChIKey is QMQDIWOVACPYJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClN5O3/c1-2-3-7-18-10-9(16-12(14)17-10)11(20)19(13(18)21)8-5-4-6-15-22/h2-8H2,1H3,(H,16,17).
What are the key properties of 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione?
3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione has a molecular weight of 327.77 g/mol, XLogP of 1.89, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-8-chloro-1-(4-nitrosobutyl)-7H-purine-2,6-dione is sourced from PubChem (CID 143405412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).