1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

C18H24N4O2 — CID 15667104

IUPAC1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CC)c1=O
InChIInChI=1S/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyAGPFTBRVGPRNQR-UHFFFAOYSA-N
MW328.42 g/mol
LogP2.00
Rot. Bonds3

About 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione

1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (PubChem CID 15667104) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
PubChem CID15667104
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Name1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CC)c1=O
InChIInChI=1S/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20)
InChIKeyAGPFTBRVGPRNQR-UHFFFAOYSA-N
XLogP2.00
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The IUPAC name of 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (CID 15667104) is 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The canonical SMILES for 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is CCn1c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc2n(CC)c1=O.
What is the InChIKey of 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The InChIKey is AGPFTBRVGPRNQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-3-21-14-13(15(23)22(4-2)17(21)24)19-16(20-14)18-8-10-5-11(9-18)7-12(18)6-10/h10-12H,3-9H2,1-2H3,(H,19,20).
What are the key properties of 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione has a molecular weight of 328.42 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-diethyl-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is sourced from PubChem (CID 15667104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).