3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione

C15H22N4O4 — CID 70461722

IUPAC3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione
SMILESCC(CCC1(C)OCCO1)Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4/c1-10(4-5-15(2)22-6-7-23-15)8-19-9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10H,4-8H2,1-3H3,(H,17,20,21)
InChIKeyMIVREUCDQYAQSL-UHFFFAOYSA-N
MW322.37 g/mol
LogP0.60
Rot. Bonds5

About 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione

3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione (PubChem CID 70461722) has the molecular formula C15H22N4O4 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione.

Molecular Properties

Compound Name3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione
PubChem CID70461722
Molecular FormulaC15H22N4O4
Molecular Weight322.37 g/mol
Exact Mass322.16
IUPAC Name3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione
SMILESCC(CCC1(C)OCCO1)Cn1cnc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C15H22N4O4/c1-10(4-5-15(2)22-6-7-23-15)8-19-9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10H,4-8H2,1-3H3,(H,17,20,21)
InChIKeyMIVREUCDQYAQSL-UHFFFAOYSA-N
XLogP0.60
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione?
The IUPAC name of 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione (CID 70461722) is 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione.
What is the SMILES notation for 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione?
The canonical SMILES for 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione is CC(CCC1(C)OCCO1)Cn1cnc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione?
The InChIKey is MIVREUCDQYAQSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N4O4/c1-10(4-5-15(2)22-6-7-23-15)8-19-9-16-12-11(19)13(20)17-14(21)18(12)3/h9-10H,4-8H2,1-3H3,(H,17,20,21).
What are the key properties of 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione?
3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione has a molecular weight of 322.37 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-7-[2-methyl-4-(2-methyl-1,3-dioxolan-2-yl)butyl]purine-2,6-dione is sourced from PubChem (CID 70461722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).