2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid

C14H12N4O5 — CID 142649409

IUPAC2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)OC2=C(n3cnc4c(=O)[nH]cnc43)C=C(C(=O)O)C2O1
InChIInChI=1S/C14H12N4O5/c1-14(2)22-9-6(13(20)21)3-7(10(9)23-14)18-5-17-8-11(18)15-4-16-12(8)19/h3-5,9H,1-2H3,(H,20,21)(H,15,16,19)
InChIKeyDUJYPTBKCJSBOO-UHFFFAOYSA-N
MW316.27 g/mol
LogP0.46
Rot. Bonds2

About 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid

2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (PubChem CID 142649409) has the molecular formula C14H12N4O5 and a molecular weight of 316.27 g/mol. Its IUPAC name is 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.

Molecular Properties

Compound Name2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
PubChem CID142649409
Molecular FormulaC14H12N4O5
Molecular Weight316.27 g/mol
Exact Mass316.08
IUPAC Name2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid
SMILESCC1(C)OC2=C(n3cnc4c(=O)[nH]cnc43)C=C(C(=O)O)C2O1
InChIInChI=1S/C14H12N4O5/c1-14(2)22-9-6(13(20)21)3-7(10(9)23-14)18-5-17-8-11(18)15-4-16-12(8)19/h3-5,9H,1-2H3,(H,20,21)(H,15,16,19)
InChIKeyDUJYPTBKCJSBOO-UHFFFAOYSA-N
XLogP0.46
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The IUPAC name of 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid (CID 142649409) is 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid.
What is the SMILES notation for 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The canonical SMILES for 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is CC1(C)OC2=C(n3cnc4c(=O)[nH]cnc43)C=C(C(=O)O)C2O1.
What is the InChIKey of 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
The InChIKey is DUJYPTBKCJSBOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O5/c1-14(2)22-9-6(13(20)21)3-7(10(9)23-14)18-5-17-8-11(18)15-4-16-12(8)19/h3-5,9H,1-2H3,(H,20,21)(H,15,16,19).
What are the key properties of 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid?
2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid has a molecular weight of 316.27 g/mol, XLogP of 0.46, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-4-(6-oxo-1H-purin-9-yl)-6aH-cyclopenta[d][1,3]dioxole-6-carboxylic acid is sourced from PubChem (CID 142649409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).