2-butoxy-7H-purin-9-ium-6-amine

C9H14N5O+ — CID 123806555

IUPAC2-butoxy-7H-purin-9-ium-6-amine
SMILESCCCCOc1nc(N)c2[nH]c[nH+]c2n1
InChIInChI=1S/C9H13N5O/c1-2-3-4-15-9-13-7(10)6-8(14-9)12-5-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1
InChIKeyHVEGYOGEXMRFKF-UHFFFAOYSA-O
MW208.25 g/mol
LogP0.53
Rot. Bonds4

About 2-butoxy-7H-purin-9-ium-6-amine

2-butoxy-7H-purin-9-ium-6-amine (PubChem CID 123806555) has the molecular formula C9H14N5O+ and a molecular weight of 208.25 g/mol. Its IUPAC name is 2-butoxy-7H-purin-9-ium-6-amine.

Molecular Properties

Compound Name2-butoxy-7H-purin-9-ium-6-amine
PubChem CID123806555
Molecular FormulaC9H14N5O+
Molecular Weight208.25 g/mol
Exact Mass208.12
IUPAC Name2-butoxy-7H-purin-9-ium-6-amine
SMILESCCCCOc1nc(N)c2[nH]c[nH+]c2n1
InChIInChI=1S/C9H13N5O/c1-2-3-4-15-9-13-7(10)6-8(14-9)12-5-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1
InChIKeyHVEGYOGEXMRFKF-UHFFFAOYSA-O
XLogP0.53
TPSA90.96 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500208.25
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(2-methoxyethoxy)-7H-purin-9-ium-6-amine
CID 123348046
[2-[(6-amino-7H-purin-9-ium-2-yl)oxy]-1-hydroxyethoxy]methylphosphonic acid
CID 123198290
2-butoxy-6-chloro-7H-pyrrolo[2,3-d]pyrimidin-4-amine
CID 146188042
6-amino-2-butoxy-9-[4-(methylamino)butyl]-7H-purin-8-one
CID 143113056
2-butoxy-6-chloro-5-nitropyrimidin-4-amine
CID 118939933
6-amino-4-butoxy-1,3,5-thiadiazine-2-thione
CID 15681566
9-(4-bromobutyl)-2-butoxy-8-methoxypurin-6-amine
CID 23158511
1-[3-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)propyl]pyrrolidine-2,5-dione
CID 25072080
7-(6-amino-2-butoxy-8-oxo-7H-purin-9-yl)-N-tert-butyl-4-oxoheptanamide
CID 162188432
2-butoxy-7-(1,2,3,4-tetrahydroisoquinolin-6-ylmethyl)-5H-pyrrolo[3,2-d]pyrimidin-4-amine
CID 118900096
2-butoxy-4,6-dichloro-5-methylpyrimidine
CID 118940482
6-amino-2-butoxy-9-(piperidin-4-ylmethyl)-7H-purin-8-one;hydrochloride
CID 67607123

Frequently Asked Questions

What is the IUPAC name of 2-butoxy-7H-purin-9-ium-6-amine?
The IUPAC name of 2-butoxy-7H-purin-9-ium-6-amine (CID 123806555) is 2-butoxy-7H-purin-9-ium-6-amine.
What is the SMILES notation for 2-butoxy-7H-purin-9-ium-6-amine?
The canonical SMILES for 2-butoxy-7H-purin-9-ium-6-amine is CCCCOc1nc(N)c2[nH]c[nH+]c2n1.
What is the InChIKey of 2-butoxy-7H-purin-9-ium-6-amine?
The InChIKey is HVEGYOGEXMRFKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H13N5O/c1-2-3-4-15-9-13-7(10)6-8(14-9)12-5-11-6/h5H,2-4H2,1H3,(H3,10,11,12,13,14)/p+1.
What are the key properties of 2-butoxy-7H-purin-9-ium-6-amine?
2-butoxy-7H-purin-9-ium-6-amine has a molecular weight of 208.25 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butoxy-7H-purin-9-ium-6-amine is sourced from PubChem (CID 123806555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).