2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium

C20H29N6O4+ — CID 7109210

IUPAC2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
SMILESCc1ccccc1OC[C@H](O)Cn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H28N6O4/c1-13-7-5-6-8-15(13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-9-10-24(2)3/h5-8,14,27H,9-12H2,1-4H3,(H,21,22)(H,23,28,29)/p+1/t14-/m1/s1
InChIKeyWCOKTWDQJJQTMW-CQSZACIVSA-O
MW417.49 g/mol
LogP-1.27
Rot. Bonds9

About 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium

2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium (PubChem CID 7109210) has the molecular formula C20H29N6O4+ and a molecular weight of 417.49 g/mol. Its IUPAC name is 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium.

Molecular Properties

Compound Name2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
PubChem CID7109210
Molecular FormulaC20H29N6O4+
Molecular Weight417.49 g/mol
Exact Mass417.22
IUPAC Name2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
SMILESCc1ccccc1OC[C@H](O)Cn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C20H28N6O4/c1-13-7-5-6-8-15(13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-9-10-24(2)3/h5-8,14,27H,9-12H2,1-4H3,(H,21,22)(H,23,28,29)/p+1/t14-/m1/s1
InChIKeyWCOKTWDQJJQTMW-CQSZACIVSA-O
XLogP-1.27
TPSA118.61 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.49
LogP ≤ 5-1.27
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium with MolForge

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Related Compounds

8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 3255059
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981019
8-hydrazinyl-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 7007070
7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-[(4-methylphenyl)methylamino]purine-2,6-dione
CID 1115621
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258
8-[2-[(2-chlorophenyl)methylidene]hydrazinyl]-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3412935
7-[(2S)-2-hydroxy-3-phenoxypropyl]-8-(3-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 7006885
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3845626
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium?
The IUPAC name of 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium (CID 7109210) is 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium.
What is the SMILES notation for 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium?
The canonical SMILES for 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium is Cc1ccccc1OC[C@H](O)Cn1c(NCC[NH+](C)C)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium?
The InChIKey is WCOKTWDQJJQTMW-CQSZACIVSA-O. The full InChI is InChI=1S/C20H28N6O4/c1-13-7-5-6-8-15(13)30-12-14(27)11-26-16-17(25(4)20(29)23-18(16)28)22-19(26)21-9-10-24(2)3/h5-8,14,27H,9-12H2,1-4H3,(H,21,22)(H,23,28,29)/p+1/t14-/m1/s1.
What are the key properties of 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium?
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium has a molecular weight of 417.49 g/mol, XLogP of -1.27, 9 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium is sourced from PubChem (CID 7109210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).