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

C15H22N5O4+ — CID 74688301

IUPAC2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C15H21N5O4/c1-18-12-11(13(23)19(2)15(18)24)20(8-10(21)22)14(17-12)16-9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H,21,22)/p+1
InChIKeySKWPRXQRGAVBPY-UHFFFAOYSA-O
MW336.37 g/mol
LogP-0.33
Rot. Bonds3

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

2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 74688301) has the molecular formula C15H22N5O4+ and a molecular weight of 336.37 g/mol. Its IUPAC name is 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID74688301
Molecular FormulaC15H22N5O4+
Molecular Weight336.37 g/mol
Exact Mass336.17
IUPAC Name2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O
InChIInChI=1S/C15H21N5O4/c1-18-12-11(13(23)19(2)15(18)24)20(8-10(21)22)14(17-12)16-9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H,21,22)/p+1
InChIKeySKWPRXQRGAVBPY-UHFFFAOYSA-O
XLogP-0.33
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.37
LogP ≤ 5-0.33
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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

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Related Compounds

2-[[1-[2-(Dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetic acid
CID 173481596
7-ethyl-1,3-dimethyl-8-(pentylamino)-5H-purin-7-ium-2,6-dione
CID 73263291
7-hexyl-8-(2-hydroxyethylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73276796
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73326837
2-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
2-[8-(3,5-Dimethylpiperidin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415400
2-[3-Methyl-8-(4-methylpiperidin-1-yl)-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415402
2-[8-(Cyclopentylamino)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74415420
2-[8-[cyclohexyl(methyl)amino]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 74535073
N-cyclohexyl-2-(3,7-dimethyl-2,6-dioxo-5H-purin-7-ium-1-yl)acetamide
CID 74699757
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-[8-(4-Ethylpiperazin-1-yl)-3-methyl-2,6-dioxo-4,5-dihydropurin-7-yl]acetic acid
CID 74776522

Frequently Asked Questions

What is the IUPAC name of 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 74688301) is 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is CN1C(=O)C2C(=NC(NC3CCCCC3)=[N+]2CC(=O)O)N(C)C1=O.
What is the InChIKey of 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is SKWPRXQRGAVBPY-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H21N5O4/c1-18-12-11(13(23)19(2)15(18)24)20(8-10(21)22)14(17-12)16-9-6-4-3-5-7-9/h9,11H,3-8H2,1-2H3,(H,21,22)/p+1.
What are the key properties of 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 336.37 g/mol, XLogP of -0.33, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(cyclohexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 74688301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).