2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid

C18H21N5O6 — CID 3255059

IUPAC2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
SMILESCc1ccccc1OCC(O)Cn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21N5O6/c1-10-5-3-4-6-12(10)29-9-11(24)8-23-14-15(20-17(23)19-7-13(25)26)22(2)18(28)21-16(14)27/h3-6,11,24H,7-9H2,1-2H3,(H,19,20)(H,25,26)(H,21,27,28)
InChIKeyCHFURNLXGWRBRT-UHFFFAOYSA-N
MW403.40 g/mol
LogP-0.33
Rot. Bonds8

About 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid

2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid (PubChem CID 3255059) has the molecular formula C18H21N5O6 and a molecular weight of 403.40 g/mol. Its IUPAC name is 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
PubChem CID3255059
Molecular FormulaC18H21N5O6
Molecular Weight403.40 g/mol
Exact Mass403.15
IUPAC Name2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid
SMILESCc1ccccc1OCC(O)Cn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C
InChIInChI=1S/C18H21N5O6/c1-10-5-3-4-6-12(10)29-9-11(24)8-23-14-15(20-17(23)19-7-13(25)26)22(2)18(28)21-16(14)27/h3-6,11,24H,7-9H2,1-2H3,(H,19,20)(H,25,26)(H,21,27,28)
InChIKeyCHFURNLXGWRBRT-UHFFFAOYSA-N
XLogP-0.33
TPSA151.47 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.40
LogP ≤ 5-0.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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

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Related Compounds

8-(ethylamino)-7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 3132253
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
2-[[7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]ethyl-dimethylazanium
CID 7109210
8-[2-(diethylamino)ethylamino]-7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 981019
2-[[7-[(2S)-2-hydroxy-3-(2-methylphenoxy)propyl]-1,3-dimethyl-2,6-dioxopurin-8-yl]amino]acetic acid
CID 41004024
8-[(2Z)-2-benzylidenehydrazinyl]-7-[(2R)-2-hydroxy-3-(2-methylphenoxy)propyl]-3-methylpurine-2,6-dione
CID 40893474
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-8-phenoxypurine-2,6-dione
CID 91901253
7-[2-hydroxy-3-(2-methylphenoxy)propyl]-8-[2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-methylpurine-2,6-dione
CID 3845626
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250
8-(benzylamino)-7-(2-hydroxy-3-phenoxypropyl)-3-methylpurine-2,6-dione
CID 3107945
7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-8-(2-hydroxypropylamino)-3-methylpurine-2,6-dione
CID 91901258

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The IUPAC name of 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid (CID 3255059) is 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The canonical SMILES for 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid is Cc1ccccc1OCC(O)Cn1c(NCC(=O)O)nc2c1c(=O)[nH]c(=O)n2C.
What is the InChIKey of 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid?
The InChIKey is CHFURNLXGWRBRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N5O6/c1-10-5-3-4-6-12(10)29-9-11(24)8-23-14-15(20-17(23)19-7-13(25)26)22(2)18(28)21-16(14)27/h3-6,11,24H,7-9H2,1-2H3,(H,19,20)(H,25,26)(H,21,27,28).
What are the key properties of 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid?
2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid has a molecular weight of 403.40 g/mol, XLogP of -0.33, 8 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[2-hydroxy-3-(2-methylphenoxy)propyl]-3-methyl-2,6-dioxopurin-8-yl]amino]acetic acid is sourced from PubChem (CID 3255059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).