1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione

C17H21N5O3 — CID 122137214

IUPAC1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione
SMILESCc1ccc(C2CCCN2Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C17H21N5O3/c1-10-6-7-12(25-10)11-5-4-8-22(11)9-13-18-14-15(19-13)20(2)17(24)21(3)16(14)23/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLVYKZPDDKJDJAN-UHFFFAOYSA-N
MW343.39 g/mol
LogP1.20
Rot. Bonds3

About 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione

1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione (PubChem CID 122137214) has the molecular formula C17H21N5O3 and a molecular weight of 343.39 g/mol. Its IUPAC name is 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione.

Molecular Properties

Compound Name1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione
PubChem CID122137214
Molecular FormulaC17H21N5O3
Molecular Weight343.39 g/mol
Exact Mass343.16
IUPAC Name1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione
SMILESCc1ccc(C2CCCN2Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)o1
InChIInChI=1S/C17H21N5O3/c1-10-6-7-12(25-10)11-5-4-8-22(11)9-13-18-14-15(19-13)20(2)17(24)21(3)16(14)23/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19)
InChIKeyLVYKZPDDKJDJAN-UHFFFAOYSA-N
XLogP1.20
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.39
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione?
The IUPAC name of 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione (CID 122137214) is 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione.
What is the SMILES notation for 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione?
The canonical SMILES for 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione is Cc1ccc(C2CCCN2Cc2nc3c([nH]2)c(=O)n(C)c(=O)n3C)o1.
What is the InChIKey of 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione?
The InChIKey is LVYKZPDDKJDJAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O3/c1-10-6-7-12(25-10)11-5-4-8-22(11)9-13-18-14-15(19-13)20(2)17(24)21(3)16(14)23/h6-7,11H,4-5,8-9H2,1-3H3,(H,18,19).
What are the key properties of 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione?
1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione has a molecular weight of 343.39 g/mol, XLogP of 1.20, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethyl-8-[[2-(5-methylfuran-2-yl)pyrrolidin-1-yl]methyl]-7H-purine-2,6-dione is sourced from PubChem (CID 122137214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).