3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride

C10H14ClN5 — CID 135502812

IUPAC3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
SMILESCC(C)=CC[n+]1cnc(N)c2[nH]cnc21.[Cl-]
InChIInChI=1S/C10H13N5.ClH/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8;/h3,5-6H,4H2,1-2H3,(H2,11,12,13);1H
InChIKeyDECGACBVOZRZSM-UHFFFAOYSA-N
MW239.71 g/mol
LogP-2.20
Rot. Bonds2

About 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride

3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride (PubChem CID 135502812) has the molecular formula C10H14ClN5 and a molecular weight of 239.71 g/mol. Its IUPAC name is 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride.

Molecular Properties

Compound Name3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
PubChem CID135502812
Molecular FormulaC10H14ClN5
Molecular Weight239.71 g/mol
Exact Mass239.09
IUPAC Name3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride
SMILESCC(C)=CC[n+]1cnc(N)c2[nH]cnc21.[Cl-]
InChIInChI=1S/C10H13N5.ClH/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8;/h3,5-6H,4H2,1-2H3,(H2,11,12,13);1H
InChIKeyDECGACBVOZRZSM-UHFFFAOYSA-N
XLogP-2.20
TPSA71.47 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.71
LogP ≤ 5-2.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(fluoromethyl)-7H-purin-3-ium-6-amine
CID 90923326
3-(6-amino-7H-purin-3-ium-3-yl)propane-1-sulfonate
CID 10956208
6-(3-methylbut-2-enyl)-7H-purin-2-amine
CID 67252826
3-[3-[(3S)-oxolan-3-yl]propyl]-7H-purin-3-ium-6-amine
CID 155289183
(1S,2S,5S)-3-[(6-amino-7H-purin-9-ium-9-yl)methyl]-5-methoxycyclopent-3-ene-1,2-diol chloride
CID 135501642
methanol;7H-purin-6-amine
CID 67194832
[(2S)-3-(6-acetamido-7H-purin-3-ium-3-yl)-2-acetyloxypropyl] acetate
CID 38988675
3-[(6-fluoro-1-phenylbenzimidazol-2-yl)methyl]-7H-purin-3-ium-6-amine
CID 123372473
dicopper;dioxidanium;tetrakis(7H-purin-6-amine)
CID 5231973
2-(6-amino-7H-purin-9-ium-9-yl)-N-hydroxyacetamide
CID 135442244
7H-purin-6-amine;hydrochloride
CID 169432832
CID 67796265
CID 67796265

Frequently Asked Questions

What is the IUPAC name of 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride?
The IUPAC name of 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride (CID 135502812) is 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride.
What is the SMILES notation for 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride?
The canonical SMILES for 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride is CC(C)=CC[n+]1cnc(N)c2[nH]cnc21.[Cl-].
What is the InChIKey of 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride?
The InChIKey is DECGACBVOZRZSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N5.ClH/c1-7(2)3-4-15-6-14-9(11)8-10(15)13-5-12-8;/h3,5-6H,4H2,1-2H3,(H2,11,12,13);1H.
What are the key properties of 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride?
3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride has a molecular weight of 239.71 g/mol, XLogP of -2.20, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methylbut-2-enyl)-7H-purin-3-ium-6-amine chloride is sourced from PubChem (CID 135502812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).