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

C17H18N4O4 — CID 70421078

IUPAC3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
SMILESCC1(Cn2cnc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)OCCO1
InChIInChI=1S/C17H18N4O4/c1-17(24-7-8-25-17)10-20-11-18-14-13(20)15(22)19-16(23)21(14)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,22,23)
InChIKeyOCPTYZASJIDRIQ-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.70
Rot. Bonds4

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

3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione (PubChem CID 70421078) has the molecular formula C17H18N4O4 and a molecular weight of 342.36 g/mol. Its IUPAC name is 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione.

Molecular Properties

Compound Name3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
PubChem CID70421078
Molecular FormulaC17H18N4O4
Molecular Weight342.36 g/mol
Exact Mass342.13
IUPAC Name3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione
SMILESCC1(Cn2cnc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)OCCO1
InChIInChI=1S/C17H18N4O4/c1-17(24-7-8-25-17)10-20-11-18-14-13(20)15(22)19-16(23)21(14)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,22,23)
InChIKeyOCPTYZASJIDRIQ-UHFFFAOYSA-N
XLogP0.70
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione?
The IUPAC name of 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione (CID 70421078) is 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione.
What is the SMILES notation for 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione?
The canonical SMILES for 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione is CC1(Cn2cnc3c2c(=O)[nH]c(=O)n3Cc2ccccc2)OCCO1.
What is the InChIKey of 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione?
The InChIKey is OCPTYZASJIDRIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O4/c1-17(24-7-8-25-17)10-20-11-18-14-13(20)15(22)19-16(23)21(14)9-12-5-3-2-4-6-12/h2-6,11H,7-10H2,1H3,(H,19,22,23).
What are the key properties of 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione?
3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione has a molecular weight of 342.36 g/mol, XLogP of 0.70, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-benzyl-7-[(2-methyl-1,3-dioxolan-2-yl)methyl]purine-2,6-dione is sourced from PubChem (CID 70421078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).