2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid

C13H17N5O4 — CID 147458274

IUPAC2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid
SMILESCn1c(=O)n(C2CCN(CC(=O)O)CC2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H17N5O4/c1-16-11-10(14-7-15-11)12(21)18(13(16)22)8-2-4-17(5-3-8)6-9(19)20/h7-8H,2-6H2,1H3,(H,14,15)(H,19,20)
InChIKeyDZKUOCGDOMDOBE-UHFFFAOYSA-N
MW307.31 g/mol
LogP-0.86
Rot. Bonds3

About 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid

2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid (PubChem CID 147458274) has the molecular formula C13H17N5O4 and a molecular weight of 307.31 g/mol. Its IUPAC name is 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid.

Molecular Properties

Compound Name2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid
PubChem CID147458274
Molecular FormulaC13H17N5O4
Molecular Weight307.31 g/mol
Exact Mass307.13
IUPAC Name2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid
SMILESCn1c(=O)n(C2CCN(CC(=O)O)CC2)c(=O)c2[nH]cnc21
InChIInChI=1S/C13H17N5O4/c1-16-11-10(14-7-15-11)12(21)18(13(16)22)8-2-4-17(5-3-8)6-9(19)20/h7-8H,2-6H2,1H3,(H,14,15)(H,19,20)
InChIKeyDZKUOCGDOMDOBE-UHFFFAOYSA-N
XLogP-0.86
TPSA113.22 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.31
LogP ≤ 5-0.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid?
The IUPAC name of 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid (CID 147458274) is 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid.
What is the SMILES notation for 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid?
The canonical SMILES for 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid is Cn1c(=O)n(C2CCN(CC(=O)O)CC2)c(=O)c2[nH]cnc21.
What is the InChIKey of 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid?
The InChIKey is DZKUOCGDOMDOBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N5O4/c1-16-11-10(14-7-15-11)12(21)18(13(16)22)8-2-4-17(5-3-8)6-9(19)20/h7-8H,2-6H2,1H3,(H,14,15)(H,19,20).
What are the key properties of 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid?
2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid has a molecular weight of 307.31 g/mol, XLogP of -0.86, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-methyl-2,6-dioxo-7H-purin-1-yl)piperidin-1-yl]acetic acid is sourced from PubChem (CID 147458274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).