1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione

C14H20N4O4 — CID 70421254

IUPAC1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2ncn(CC3(C)OCCO3)c2c1=O
InChIInChI=1S/C14H20N4O4/c1-3-4-5-18-12(19)10-11(16-13(18)20)15-9-17(10)8-14(2)21-6-7-22-14/h9H,3-8H2,1-2H3,(H,16,20)
InChIKeyCHPFQDRYIJPMFM-UHFFFAOYSA-N
MW308.34 g/mol
LogP0.45
Rot. Bonds5

About 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione

1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione (PubChem CID 70421254) has the molecular formula C14H20N4O4 and a molecular weight of 308.34 g/mol. Its IUPAC name is 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione.

Molecular Properties

Compound Name1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
PubChem CID70421254
Molecular FormulaC14H20N4O4
Molecular Weight308.34 g/mol
Exact Mass308.15
IUPAC Name1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione
SMILESCCCCn1c(=O)[nH]c2ncn(CC3(C)OCCO3)c2c1=O
InChIInChI=1S/C14H20N4O4/c1-3-4-5-18-12(19)10-11(16-13(18)20)15-9-17(10)8-14(2)21-6-7-22-14/h9H,3-8H2,1-2H3,(H,16,20)
InChIKeyCHPFQDRYIJPMFM-UHFFFAOYSA-N
XLogP0.45
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 50.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione?
The IUPAC name of 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione (CID 70421254) is 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione.
What is the SMILES notation for 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione?
The canonical SMILES for 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione is CCCCn1c(=O)[nH]c2ncn(CC3(C)OCCO3)c2c1=O.
What is the InChIKey of 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione?
The InChIKey is CHPFQDRYIJPMFM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N4O4/c1-3-4-5-18-12(19)10-11(16-13(18)20)15-9-17(10)8-14(2)21-6-7-22-14/h9H,3-8H2,1-2H3,(H,16,20).
What are the key properties of 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione?
1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione has a molecular weight of 308.34 g/mol, XLogP of 0.45, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]-3H-purine-2,6-dione is sourced from PubChem (CID 70421254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).