8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione

C17H24N4O3 — CID 11551701

IUPAC8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CC4COC3C4)nc2n(CCC)c1=O
InChIInChI=1S/C17H24N4O3/c1-3-5-20-15-13(16(22)21(6-4-2)17(20)23)18-14(19-15)11-7-10-8-12(11)24-9-10/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12?/m0/s1
InChIKeyZDFLXHLWMSBMLB-CXQJBGSLSA-N
MW332.40 g/mol
LogP1.60
Rot. Bonds5

About 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione

8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione (PubChem CID 11551701) has the molecular formula C17H24N4O3 and a molecular weight of 332.40 g/mol. Its IUPAC name is 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
PubChem CID11551701
Molecular FormulaC17H24N4O3
Molecular Weight332.40 g/mol
Exact Mass332.18
IUPAC Name8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c([C@H]3CC4COC3C4)nc2n(CCC)c1=O
InChIInChI=1S/C17H24N4O3/c1-3-5-20-15-13(16(22)21(6-4-2)17(20)23)18-14(19-15)11-7-10-8-12(11)24-9-10/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12?/m0/s1
InChIKeyZDFLXHLWMSBMLB-CXQJBGSLSA-N
XLogP1.60
TPSA81.91 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.40
LogP ≤ 51.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione with MolForge

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Related Compounds

8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385
8-[(1R,2S,4R,6S)-3-oxatricyclo[3.2.1.02,4]octan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 166896257
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.3.2]decane-1-carboxylic acid
CID 163952483
8-[5-hydroxy-5-(hydroxymethyl)-3-tricyclo[2.2.1.02,6]heptanyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 18173035
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione
CID 91527838
2,6-dioxo-1,3-dipropyl-7H-purine-8-carboxylic acid
CID 57052107

Frequently Asked Questions

What is the IUPAC name of 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione (CID 11551701) is 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c([C@H]3CC4COC3C4)nc2n(CCC)c1=O.
What is the InChIKey of 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione?
The InChIKey is ZDFLXHLWMSBMLB-CXQJBGSLSA-N. The full InChI is InChI=1S/C17H24N4O3/c1-3-5-20-15-13(16(22)21(6-4-2)17(20)23)18-14(19-15)11-7-10-8-12(11)24-9-10/h10-12H,3-9H2,1-2H3,(H,18,19)/t10?,11-,12?/m0/s1.
What are the key properties of 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione?
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione has a molecular weight of 332.40 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione is sourced from PubChem (CID 11551701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).