7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

C21H30N5O5+ — CID 73327638

IUPAC7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(OCC(O)C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C21H29N5O5/c1-13-6-7-16(10-14(13)2)31-12-15(28)11-26-17-18(23-20(26)22-8-5-9-27)24(3)21(30)25(4)19(17)29/h6-7,10,15,17,27-28H,5,8-9,11-12H2,1-4H3/p+1
InChIKeyQXJZGYJKZYOINK-UHFFFAOYSA-O
MW432.50 g/mol
LogP-0.31
Rot. Bonds8

About 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione

7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (PubChem CID 73327638) has the molecular formula C21H30N5O5+ and a molecular weight of 432.50 g/mol. Its IUPAC name is 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.

Molecular Properties

Compound Name7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
PubChem CID73327638
Molecular FormulaC21H30N5O5+
Molecular Weight432.50 g/mol
Exact Mass432.22
IUPAC Name7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
SMILESCc1ccc(OCC(O)C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1C
InChIInChI=1S/C21H29N5O5/c1-13-6-7-16(10-14(13)2)31-12-15(28)11-26-17-18(23-20(26)22-8-5-9-27)24(3)21(30)25(4)19(17)29/h6-7,10,15,17,27-28H,5,8-9,11-12H2,1-4H3/p+1
InChIKeyQXJZGYJKZYOINK-UHFFFAOYSA-O
XLogP-0.31
TPSA117.71 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.50
LogP ≤ 5-0.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione with MolForge

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Launch Full Analysis

Related Compounds

7-(2-hydroxy-3-phenoxypropyl)-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78346818
7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-8-(2-morpholin-4-ylethylamino)-5H-purin-7-ium-2,6-dione
CID 73327893
7-[3-(3-ethylphenoxy)-2-hydroxypropyl]-8-hydrazinyl-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73453182
8-ethylsulfanyl-7-[2-hydroxy-3-(4-methylphenoxy)propyl]-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73338434
methyl 2-[[7-[2-hydroxy-3-(4-methoxyphenoxy)propyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]acetate
CID 73453220
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
CID 74526063
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-8-(3-methylpiperidin-1-ium-1-ylidene)-5H-purine-2,6-dione
CID 73327935
8-(azepan-1-yl)-7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-1,3-dimethyl-4,5-dihydropurine-2,6-dione
CID 73327642
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
1,3-dimethyl-8-(pentylamino)-7-phenacyl-5H-purin-7-ium-2,6-dione
CID 73327301
8-(2-methoxyethylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78201587

Frequently Asked Questions

What is the IUPAC name of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The IUPAC name of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione (CID 73327638) is 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione.
What is the SMILES notation for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The canonical SMILES for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is Cc1ccc(OCC(O)C[N+]2=C(NCCCO)N=C3C2C(=O)N(C)C(=O)N3C)cc1C.
What is the InChIKey of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
The InChIKey is QXJZGYJKZYOINK-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H29N5O5/c1-13-6-7-16(10-14(13)2)31-12-15(28)11-26-17-18(23-20(26)22-8-5-9-27)24(3)21(30)25(4)19(17)29/h6-7,10,15,17,27-28H,5,8-9,11-12H2,1-4H3/p+1.
What are the key properties of 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione?
7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione has a molecular weight of 432.50 g/mol, XLogP of -0.31, 8 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione is sourced from PubChem (CID 73327638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).