8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione

C13H21N5O3 — CID 82465103

IUPAC8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(CCCN)nc21
InChIInChI=1S/C13H21N5O3/c1-17-12(19)10-11(16-9(15-10)5-3-6-14)18(13(17)20)7-4-8-21-2/h3-8,14H2,1-2H3,(H,15,16)
InChIKeyAESIOOBTDQOJRP-UHFFFAOYSA-N
MW295.34 g/mol
LogP-0.65
Rot. Bonds7

About 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione

8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione (PubChem CID 82465103) has the molecular formula C13H21N5O3 and a molecular weight of 295.34 g/mol. Its IUPAC name is 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
PubChem CID82465103
Molecular FormulaC13H21N5O3
Molecular Weight295.34 g/mol
Exact Mass295.16
IUPAC Name8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione
SMILESCOCCCn1c(=O)n(C)c(=O)c2[nH]c(CCCN)nc21
InChIInChI=1S/C13H21N5O3/c1-17-12(19)10-11(16-9(15-10)5-3-6-14)18(13(17)20)7-4-8-21-2/h3-8,14H2,1-2H3,(H,15,16)
InChIKeyAESIOOBTDQOJRP-UHFFFAOYSA-N
XLogP-0.65
TPSA107.93 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 5-0.65
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(chloromethyl)-1-ethyl-3-(3-methoxypropyl)-7H-purine-2,6-dione
CID 82465125
3-(3-methoxypropyl)-8-(3-phenylpropyl)-1-propyl-7H-purine-2,6-dione
CID 45267186
3-(3-methoxypropyl)-1-methyl-8-pyrrolidin-2-yl-7H-purine-2,6-dione
CID 82465104
5-(1-methyl-2,6-dioxo-3-propyl-7H-purin-8-yl)pentanoic acid
CID 82464701
3-(2-methoxyethyl)-1-methyl-8-(methylamino)-7H-purine-2,6-dione
CID 82465013
2-(3-butyl-1-methyl-2,6-dioxo-7H-purin-8-yl)acetic acid
CID 82464681
8-(ethylamino)-3-(2-methoxyethyl)-1-methyl-7H-purine-2,6-dione
CID 82465014
8-amino-3-butyl-1-methyl-7H-purine-2,6-dione
CID 82464669
7-(4-aminobutyl)-3-(2-methoxyethyl)-1,8-dimethylpurine-2,6-dione
CID 82465968
sodium;hydride;8-(methoxymethyl)-1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
CID 173252917
1,3-dimethyl-8-(2-propoxyethyl)-7H-purine-2,6-dione
CID 90447937
1,8-dimethyl-3-(4,4,4-trifluorobutyl)-7H-purine-2,6-dione
CID 143088382

Frequently Asked Questions

What is the IUPAC name of 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione?
The IUPAC name of 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione (CID 82465103) is 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione is COCCCn1c(=O)n(C)c(=O)c2[nH]c(CCCN)nc21.
What is the InChIKey of 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione?
The InChIKey is AESIOOBTDQOJRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21N5O3/c1-17-12(19)10-11(16-9(15-10)5-3-6-14)18(13(17)20)7-4-8-21-2/h3-8,14H2,1-2H3,(H,15,16).
What are the key properties of 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione?
8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione has a molecular weight of 295.34 g/mol, XLogP of -0.65, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3-aminopropyl)-3-(3-methoxypropyl)-1-methyl-7H-purine-2,6-dione is sourced from PubChem (CID 82465103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).