2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine

C13H20N6O4 — CID 6453414

IUPAC2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
SMILESC1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
InChIKeySKKLFJHESZIVKT-UHFFFAOYSA-N
MW324.34 g/mol
LogP-2.30
Rot. Bonds2

About 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine (PubChem CID 6453414) has the molecular formula C13H20N6O4 and a molecular weight of 324.34 g/mol. Its IUPAC name is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine.

Molecular Properties

Compound Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
PubChem CID6453414
Molecular FormulaC13H20N6O4
Molecular Weight324.34 g/mol
Exact Mass324.15
IUPAC Name2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine
SMILESC1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O
InChIInChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2
InChIKeySKKLFJHESZIVKT-UHFFFAOYSA-N
XLogP-2.30
TPSA123.18 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.34
LogP ≤ 5-2.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine?
The IUPAC name of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine (CID 6453414) is 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine.
What is the SMILES notation for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine?
The canonical SMILES for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine is C1CNCCN1.Cn1c(=O)c2c(ncn2CC(=O)O)n(C)c1=O.
What is the InChIKey of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine?
The InChIKey is SKKLFJHESZIVKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4.C4H10N2/c1-11-7-6(8(16)12(2)9(11)17)13(4-10-7)3-5(14)15;1-2-6-4-3-5-1/h4H,3H2,1-2H3,(H,14,15);5-6H,1-4H2.
What are the key properties of 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine?
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine has a molecular weight of 324.34 g/mol, XLogP of -2.30, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetic acid;piperazine is sourced from PubChem (CID 6453414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).