8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione

C17H26N4O3 — CID 91527838

IUPAC8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NC(C1CC3COC1C3)N2
InChIInChI=1S/C17H26N4O3/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/h10-12,14,18-19H,3-9H2,1-2H3
InChIKeySIVBMXOMASWIOC-UHFFFAOYSA-N
MW334.42 g/mol
LogP1.42
Rot. Bonds5

About 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione

8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione (PubChem CID 91527838) has the molecular formula C17H26N4O3 and a molecular weight of 334.42 g/mol. Its IUPAC name is 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione
PubChem CID91527838
Molecular FormulaC17H26N4O3
Molecular Weight334.42 g/mol
Exact Mass334.20
IUPAC Name8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione
SMILESCCCn1c2c(c(=O)n(CCC)c1=O)NC(C1CC3COC1C3)N2
InChIInChI=1S/C17H26N4O3/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/h10-12,14,18-19H,3-9H2,1-2H3
InChIKeySIVBMXOMASWIOC-UHFFFAOYSA-N
XLogP1.42
TPSA77.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
N-(2-aminoethyl)-2-[4-(2,6-dioxo-1,3-dipropyl-8,9-dihydro-7H-purin-8-yl)phenoxy]acetamide
CID 91928917
9-[2,6-dioxo-8-(3-oxo-2-oxabicyclo[2.2.2]octan-1-yl)-1,3-dipropyl-7,8-dihydropurin-9-yl]-7-(oxan-2-yl)-1,3-dipropyl-8H-purine-2,6-dione
CID 70100102
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
2-[(1R,2R)-2-hydroxycyclohexyl]-4,6-dipropyltriazolo[4,5-d]pyrimidine-5,7-dione
CID 10088325
2-cyclopentyl-3,5-dioxo-4-propyl-1,2,4-triazine-6-carbonitrile
CID 46881995
N-[6-amino-1-(3-hydroxypropyl)-2,4-dioxo-3-propylpyrimidin-5-yl]cyclopentanecarboxamide
CID 101226892
N-(4-amino-2,6-dioxo-1,3-dipropylpyrimidin-5-yl)tricyclo[3.3.1.03,7]nonane-3-carboxamide
CID 18689417
1-(2-cyclopentyl-2-oxoethyl)-3-propylbenzimidazol-2-one
CID 104751301
8-(6-hydroxy-2-bicyclo[2.2.1]heptanyl)-7-(phenylmethoxymethyl)-1,3-dipropylpurine-2,6-dione
CID 18173054
8-[(1S,2R,4R)-2-bicyclo[2.2.1]hept-5-enyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 57074385

Frequently Asked Questions

What is the IUPAC name of 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione?
The IUPAC name of 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione (CID 91527838) is 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione.
What is the SMILES notation for 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione?
The canonical SMILES for 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione is CCCn1c2c(c(=O)n(CCC)c1=O)NC(C1CC3COC1C3)N2.
What is the InChIKey of 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione?
The InChIKey is SIVBMXOMASWIOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N4O3/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/h10-12,14,18-19H,3-9H2,1-2H3.
What are the key properties of 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione?
8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione has a molecular weight of 334.42 g/mol, XLogP of 1.42, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(2-oxabicyclo[2.2.1]heptan-6-yl)-1,3-dipropyl-8,9-dihydro-7H-purine-2,6-dione is sourced from PubChem (CID 91527838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).