8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione

C11H14N4O4 — CID 88738024

IUPAC8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CC3CCOO3)nc2n(C)c1=O
InChIInChI=1S/C11H14N4O4/c1-14-9-8(10(16)15(2)11(14)17)12-7(13-9)5-6-3-4-18-19-6/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyUMKMAHLZWFVUAH-UHFFFAOYSA-N
MW266.26 g/mol
LogP-0.78
Rot. Bonds2

About 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione

8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione (PubChem CID 88738024) has the molecular formula C11H14N4O4 and a molecular weight of 266.26 g/mol. Its IUPAC name is 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
PubChem CID88738024
Molecular FormulaC11H14N4O4
Molecular Weight266.26 g/mol
Exact Mass266.10
IUPAC Name8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione
SMILESCn1c(=O)c2[nH]c(CC3CCOO3)nc2n(C)c1=O
InChIInChI=1S/C11H14N4O4/c1-14-9-8(10(16)15(2)11(14)17)12-7(13-9)5-6-3-4-18-19-6/h6H,3-5H2,1-2H3,(H,12,13)
InChIKeyUMKMAHLZWFVUAH-UHFFFAOYSA-N
XLogP-0.78
TPSA91.14 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 5-0.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'peroxide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The IUPAC name of 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione (CID 88738024) is 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The canonical SMILES for 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione is Cn1c(=O)c2[nH]c(CC3CCOO3)nc2n(C)c1=O.
What is the InChIKey of 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione?
The InChIKey is UMKMAHLZWFVUAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N4O4/c1-14-9-8(10(16)15(2)11(14)17)12-7(13-9)5-6-3-4-18-19-6/h6H,3-5H2,1-2H3,(H,12,13).
What are the key properties of 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione?
8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione has a molecular weight of 266.26 g/mol, XLogP of -0.78, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(dioxolan-3-ylmethyl)-1,3-dimethyl-7H-purine-2,6-dione is sourced from PubChem (CID 88738024), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).