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

C13H18N5O5+ — CID 74776526

IUPAC2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(=[N+]3CCOCC3)N2CC(=O)O)N(C)C1=O
InChIInChI=1S/C13H17N5O5/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-3-5-23-6-4-17/h9H,3-7H2,1-2H3/p+1
InChIKeyVIOATCDVZHXGLL-UHFFFAOYSA-O
MW324.32 g/mol
LogP-1.92
Rot. Bonds2

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

2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid (PubChem CID 74776526) has the molecular formula C13H18N5O5+ and a molecular weight of 324.32 g/mol. Its IUPAC name is 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid
PubChem CID74776526
Molecular FormulaC13H18N5O5+
Molecular Weight324.32 g/mol
Exact Mass324.13
IUPAC Name2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid
SMILESCN1C(=O)C2C(=NC(=[N+]3CCOCC3)N2CC(=O)O)N(C)C1=O
InChIInChI=1S/C13H17N5O5/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-3-5-23-6-4-17/h9H,3-7H2,1-2H3/p+1
InChIKeyVIOATCDVZHXGLL-UHFFFAOYSA-O
XLogP-1.92
TPSA105.76 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-1.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid with MolForge

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Launch Full Analysis

Related Compounds

methyl (2S)-2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472145
Methyl 2-(1,3-dimethyl-2,6-dioxo-4,5-dihydropurin-7-yl)propanoate
CID 118472146
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
1,3-dimethyl-7-(2-morpholin-4-ylethyl)-5H-purin-7-ium-2,6-dione
CID 73157697
Ethyl 4-[[7-(2-methoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]methyl]piperazine-1-carboxylate
CID 73281550
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[3-Methyl-8-(morpholin-4-ylmethyl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetamide
CID 73282370
Ethyl 2-[4-(7-ethyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73284487
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione;hydrochloride
CID 73326983
7-(2-hydroxy-3-morpholin-4-ylpropyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73326984
Ethyl 2-[4-(7-butyl-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl)piperazin-1-yl]acetate
CID 73327363
Methyl 2-[4-[7-(2-ethoxyethyl)-3-methyl-2,6-dioxo-4,5-dihydropurin-8-yl]piperazin-1-yl]acetate
CID 73327410

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid?
The IUPAC name of 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid (CID 74776526) is 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid.
What is the SMILES notation for 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid?
The canonical SMILES for 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid is CN1C(=O)C2C(=NC(=[N+]3CCOCC3)N2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid?
The InChIKey is VIOATCDVZHXGLL-UHFFFAOYSA-O. The full InChI is InChI=1S/C13H17N5O5/c1-15-10-9(11(21)16(2)13(15)22)18(7-8(19)20)12(14-10)17-3-5-23-6-4-17/h9H,3-7H2,1-2H3/p+1.
What are the key properties of 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid?
2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid has a molecular weight of 324.32 g/mol, XLogP of -1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-8-morpholin-4-ium-4-ylidene-2,6-dioxo-5H-purin-7-yl)acetic acid is sourced from PubChem (CID 74776526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).