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

C19H26N4O2 — CID 15667106

IUPAC1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C19H26N4O2/c1-10(2)9-23-15-14(16(24)22(3)18(23)25)20-17(21-15)19-7-11-4-12(8-19)6-13(19)5-11/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyFVGRCQWVXKAUCG-UHFFFAOYSA-N
MW342.44 g/mol
LogP2.16
Rot. Bonds3

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

1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (PubChem CID 15667106) has the molecular formula C19H26N4O2 and a molecular weight of 342.44 g/mol. Its IUPAC name is 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.

Molecular Properties

Compound Name1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
PubChem CID15667106
Molecular FormulaC19H26N4O2
Molecular Weight342.44 g/mol
Exact Mass342.21
IUPAC Name1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione
SMILESCC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc21
InChIInChI=1S/C19H26N4O2/c1-10(2)9-23-15-14(16(24)22(3)18(23)25)20-17(21-15)19-7-11-4-12(8-19)6-13(19)5-11/h10-13H,4-9H2,1-3H3,(H,20,21)
InChIKeyFVGRCQWVXKAUCG-UHFFFAOYSA-N
XLogP2.16
TPSA72.68 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The IUPAC name of 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione (CID 15667106) is 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione.
What is the SMILES notation for 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The canonical SMILES for 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is CC(C)Cn1c(=O)n(C)c(=O)c2[nH]c(C34CC5CC(CC3C5)C4)nc21.
What is the InChIKey of 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
The InChIKey is FVGRCQWVXKAUCG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O2/c1-10(2)9-23-15-14(16(24)22(3)18(23)25)20-17(21-15)19-7-11-4-12(8-19)6-13(19)5-11/h10-13H,4-9H2,1-3H3,(H,20,21).
What are the key properties of 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione?
1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione has a molecular weight of 342.44 g/mol, XLogP of 2.16, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-3-(2-methylpropyl)-8-(3-tricyclo[3.3.1.03,7]nonanyl)-7H-purine-2,6-dione is sourced from PubChem (CID 15667106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).