2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid

C16H24N5O4+ — CID 74535073

IUPAC2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCN1C(=O)C2C(=NC(N(C)C3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C16H23N5O4/c1-18(10-7-5-4-6-8-10)15-17-13-12(21(15)9-11(22)23)14(24)20(3)16(25)19(13)2/h10,12H,4-9H2,1-3H3/p+1
InChIKeyYLASJQOJKTUDTJ-UHFFFAOYSA-O
MW350.40 g/mol
LogP0.01
Rot. Bonds3

About 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid

2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 74535073) has the molecular formula C16H24N5O4+ and a molecular weight of 350.40 g/mol. Its IUPAC name is 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID74535073
Molecular FormulaC16H24N5O4+
Molecular Weight350.40 g/mol
Exact Mass350.18
IUPAC Name2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCN1C(=O)C2C(=NC(N(C)C3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C16H23N5O4/c1-18(10-7-5-4-6-8-10)15-17-13-12(21(15)9-11(22)23)14(24)20(3)16(25)19(13)2/h10,12H,4-9H2,1-3H3/p+1
InChIKeyYLASJQOJKTUDTJ-UHFFFAOYSA-O
XLogP0.01
TPSA96.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.40
LogP ≤ 50.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid with MolForge

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Related Compounds

Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
methyl 2-[8-[(2-ethylpiperidin-1-yl)methyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetate
CID 73282323
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
2-[8-(3,5-dimethylpiperidin-1-ium-1-ylidene)-1,3-dimethyl-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74415432
2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74688301
2-(9-Cyclohexyl-1,7-dimethyl-2,4-dioxo-4a,6,7,8-tetrahydropurino[7,8-a]pyrimidin-5-ium-3-yl)acetic acid
CID 74708871
2-[1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-2,6-dioxo-5H-purin-7-yl]acetic acid
CID 74776528
2-(1,3-dimethyl-2,6-dioxo-8-pyrrolidin-1-ium-1-ylidene-5H-purin-7-yl)acetic acid
CID 74776540
8-butyl-7-(2-hydroxyethyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75608996
N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)-N-methylacetamide
CID 75616421
7-hexyl-8-[[4-(2-hydroxyethyl)piperazin-1-yl]methyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 75689048
2-(8-chloro-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl)acetic acid
CID 76844562

Frequently Asked Questions

What is the IUPAC name of 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 74535073) is 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is CN1C(=O)C2C(=NC(N(C)C3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is YLASJQOJKTUDTJ-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H23N5O4/c1-18(10-7-5-4-6-8-10)15-17-13-12(21(15)9-11(22)23)14(24)20(3)16(25)19(13)2/h10,12H,4-9H2,1-3H3/p+1.
What are the key properties of 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 350.40 g/mol, XLogP of 0.01, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 74535073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).