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

C15H24N5O4+ — CID 73326837

IUPAC2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCCCCCCNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H23N5O4/c1-4-5-6-7-8-16-14-17-12-11(20(14)9-10(21)22)13(23)19(3)15(24)18(12)2/h11H,4-9H2,1-3H3,(H,21,22)/p+1
InChIKeyTZDOZDHSEHQCAF-UHFFFAOYSA-O
MW338.39 g/mol
LogP-0.09
Rot. Bonds7

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

2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (PubChem CID 73326837) has the molecular formula C15H24N5O4+ and a molecular weight of 338.39 g/mol. Its IUPAC name is 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.

Molecular Properties

Compound Name2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
PubChem CID73326837
Molecular FormulaC15H24N5O4+
Molecular Weight338.39 g/mol
Exact Mass338.18
IUPAC Name2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
SMILESCCCCCCNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C15H23N5O4/c1-4-5-6-7-8-16-14-17-12-11(20(14)9-10(21)22)13(23)19(3)15(24)18(12)2/h11H,4-9H2,1-3H3,(H,21,22)/p+1
InChIKeyTZDOZDHSEHQCAF-UHFFFAOYSA-O
XLogP-0.09
TPSA105.32 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.39
LogP ≤ 5-0.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

tert-butyl N-[5-[(2-methylpropan-2-yl)oxycarbonylamino]-1-(1,3,7-trimethyl-2,6-dioxo-4,5-dihydropurin-8-yl)pentyl]carbamate
CID 134849543
(2S)-2-(1-methyl-2,6-dioxo-4,5-dihydro-3H-purin-7-yl)propanoic acid
CID 118471787
3-butyl-8-ethyl-1-methyl-5,7-dihydro-4H-purine-2,6-dione
CID 132198786
2-[[1-[2-(Dimethylamino)ethyl]-4-imino-2,6-dioxo-1,3-diazinan-5-yl]amino]acetic acid
CID 173481596
2-[(4-Imino-1-methyl-2,6-dioxo-1,3-diazinan-5-yl)amino]acetic acid
CID 173481597
2-[(4-Imino-2,6-dioxo-1-propyl-1,3-diazinan-5-yl)amino]acetic acid
CID 173481601
Theophyllineacetic acid;Theophylline-7-acetic acid
CID 71304748
2-(3-Methyl-2,6-dioxo-4,5-dihydropurin-7-yl)acetic acid
CID 73257363
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-[1,3-dimethyl-8-(2-methylpropylamino)-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid
CID 73327784
8-(butan-2-ylamino)-7-ethyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327933

Frequently Asked Questions

What is the IUPAC name of 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The IUPAC name of 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid (CID 73326837) is 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid.
What is the SMILES notation for 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The canonical SMILES for 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is CCCCCCNC1=[N+](CC(=O)O)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
The InChIKey is TZDOZDHSEHQCAF-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H23N5O4/c1-4-5-6-7-8-16-14-17-12-11(20(14)9-10(21)22)13(23)19(3)15(24)18(12)2/h11H,4-9H2,1-3H3,(H,21,22)/p+1.
What are the key properties of 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid?
2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid has a molecular weight of 338.39 g/mol, XLogP of -0.09, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-(hexylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetic acid is sourced from PubChem (CID 73326837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).