6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid

C14H15N5O4S — CID 2212444

IUPAC6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
SMILESCc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1
InChIInChI=1S/C14H15N5O4S/c1-9-2-4-10(5-3-9)23-7-6-19-13-11(12(15)16-8-17-13)18-14(19)24(20,21)22/h2-5,8H,6-7H2,1H3,(H2,15,16,17)(H,20,21,22)
InChIKeyAEMXGAMNTPQPMP-UHFFFAOYSA-N
MW349.37 g/mol
LogP1.04
Rot. Bonds5

About 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid

6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid (PubChem CID 2212444) has the molecular formula C14H15N5O4S and a molecular weight of 349.37 g/mol. Its IUPAC name is 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid.

Molecular Properties

Compound Name6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
PubChem CID2212444
Molecular FormulaC14H15N5O4S
Molecular Weight349.37 g/mol
Exact Mass349.08
IUPAC Name6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid
SMILESCc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1
InChIInChI=1S/C14H15N5O4S/c1-9-2-4-10(5-3-9)23-7-6-19-13-11(12(15)16-8-17-13)18-14(19)24(20,21)22/h2-5,8H,6-7H2,1H3,(H2,15,16,17)(H,20,21,22)
InChIKeyAEMXGAMNTPQPMP-UHFFFAOYSA-N
XLogP1.04
TPSA133.22 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.37
LogP ≤ 51.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

3-[6-amino-9-[2-(4-methylphenoxy)ethyl]purin-8-yl]sulfanylpropanoic acid
CID 1258813
4-[2-(6-amino-8-bromopurin-9-yl)ethoxy]benzonitrile
CID 170551577
2-[6-amino-8-(2-iodo-5-methoxyphenyl)sulfanylpurin-9-yl]ethyl 4-methylbenzenesulfonate
CID 87785193
9-[2-(4-ethoxyphenoxy)ethyl]purin-6-amine;hydrochloride
CID 126459868
8-(4-methoxyphenyl)-9-methylpurin-6-amine
CID 69468314
8-(4-chloro-2-methylphenyl)sulfonyl-9-pent-4-ynylpurin-6-amine
CID 158391278
9-(4-aminobutyl)-8-methylpurin-6-amine
CID 154682706
6-amino-9-benzylpurine-8-sulfonate
CID 3633533
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
[4-[4-(6-aminopurin-9-yl)butoxy]phenyl]methylphosphonic acid
CID 46185962
ethane;3-(4-methylphenoxy)propane-1-sulfonic acid
CID 144670008
2-methyl-1-[3-(4-methylphenoxy)propyl]benzimidazol-4-amine
CID 82067153

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid?
The IUPAC name of 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid (CID 2212444) is 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid.
What is the SMILES notation for 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid?
The canonical SMILES for 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid is Cc1ccc(OCCn2c(S(=O)(=O)O)nc3c(N)ncnc32)cc1.
What is the InChIKey of 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid?
The InChIKey is AEMXGAMNTPQPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15N5O4S/c1-9-2-4-10(5-3-9)23-7-6-19-13-11(12(15)16-8-17-13)18-14(19)24(20,21)22/h2-5,8H,6-7H2,1H3,(H2,15,16,17)(H,20,21,22).
What are the key properties of 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid?
6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid has a molecular weight of 349.37 g/mol, XLogP of 1.04, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-[2-(4-methylphenoxy)ethyl]purine-8-sulfonic acid is sourced from PubChem (CID 2212444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).