2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid

C15H22N5O5+ — CID 74415430

IUPAC2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
SMILESCC1C[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)CC(C)O1
InChIInChI=1S/C15H21N5O5/c1-8-5-19(6-9(2)25-8)14-16-12-11(20(14)7-10(21)22)13(23)18(4)15(24)17(12)3/h8-9,11H,5-7H2,1-4H3/p+1
InChIKeyQBSXRYONMHTXEB-UHFFFAOYSA-O
MW352.37 g/mol
LogP-1.15
Rot. Bonds2

About 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid

2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid (PubChem CID 74415430) has the molecular formula C15H22N5O5+ and a molecular weight of 352.37 g/mol. Its IUPAC name is 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
PubChem CID74415430
Molecular FormulaC15H22N5O5+
Molecular Weight352.37 g/mol
Exact Mass352.16
IUPAC Name2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
SMILESCC1C[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)CC(C)O1
InChIInChI=1S/C15H21N5O5/c1-8-5-19(6-9(2)25-8)14-16-12-11(20(14)7-10(21)22)13(23)18(4)15(24)17(12)3/h8-9,11H,5-7H2,1-4H3/p+1
InChIKeyQBSXRYONMHTXEB-UHFFFAOYSA-O
XLogP-1.15
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.37
LogP ≤ 5-1.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid?
The IUPAC name of 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid (CID 74415430) is 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid?
The canonical SMILES for 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid is CC1C[N+](=C2N=C3C(C(=O)N(C)C(=O)N3C)N2CC(=O)O)CC(C)O1.
What is the InChIKey of 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid?
The InChIKey is QBSXRYONMHTXEB-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N5O5/c1-8-5-19(6-9(2)25-8)14-16-12-11(20(14)7-10(21)22)13(23)18(4)15(24)17(12)3/h8-9,11H,5-7H2,1-4H3/p+1.
What are the key properties of 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid?
2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid has a molecular weight of 352.37 g/mol, XLogP of -1.15, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(2,6-dimethylmorpholin-4-ium-4-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid is sourced from PubChem (CID 74415430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).