2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid

C18H21ClN5O6+ — CID 74526063

IUPAC2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
SMILESCN1C(=O)C2C(=NC(NCC(=O)O)=[N+]2CC(O)COc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C18H20ClN5O6/c1-22-15-14(16(28)23(2)18(22)29)24(17(21-15)20-7-13(26)27)8-10(25)9-30-12-6-4-3-5-11(12)19/h3-6,10,14,25H,7-9H2,1-2H3,(H,26,27)/p+1
InChIKeyJJFSBOPZWFKNKF-UHFFFAOYSA-O
MW438.85 g/mol
LogP-0.57
Rot. Bonds7

About 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid

2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid (PubChem CID 74526063) has the molecular formula C18H21ClN5O6+ and a molecular weight of 438.85 g/mol. Its IUPAC name is 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid.

Molecular Properties

Compound Name2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
PubChem CID74526063
Molecular FormulaC18H21ClN5O6+
Molecular Weight438.85 g/mol
Exact Mass438.12
IUPAC Name2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid
SMILESCN1C(=O)C2C(=NC(NCC(=O)O)=[N+]2CC(O)COc2ccccc2Cl)N(C)C1=O
InChIInChI=1S/C18H20ClN5O6/c1-22-15-14(16(28)23(2)18(22)29)24(17(21-15)20-7-13(26)27)8-10(25)9-30-12-6-4-3-5-11(12)19/h3-6,10,14,25H,7-9H2,1-2H3,(H,26,27)/p+1
InChIKeyJJFSBOPZWFKNKF-UHFFFAOYSA-O
XLogP-0.57
TPSA134.78 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.85
LogP ≤ 5-0.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid with MolForge

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Related Compounds

7-[3-(3,4-dimethylphenoxy)-2-hydroxypropyl]-8-(3-hydroxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 73327638
7-[(2-chlorophenyl)methyl]-1,3-dimethyl-8-propylsulfanyl-5H-purin-7-ium-2,6-dione
CID 78304063
7-benzyl-8-(3-ethoxypropylamino)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78304901
7-[(2-chlorophenyl)methyl]-8-(3-hydroxypropylsulfanyl)-1,3-dimethyl-5H-purin-7-ium-2,6-dione
CID 78202703
1-(2-chlorophenoxy)-3-(2-methoxyanilino)propan-2-ol
CID 60898981
N-ethyl-2-[8-(ethylamino)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-7-yl]acetamide
CID 74776569
8-(benzylamino)-1,3-dimethyl-7-[(3-methylphenyl)methyl]-5H-purin-7-ium-2,6-dione
CID 78212618
1,3-dimethyl-7-(2-methylpropyl)-8-(3-propan-2-yloxypropylamino)-5H-purin-7-ium-2,6-dione
CID 73327311
methyl 2-amino-3-(2-chlorophenoxy)propanoate
CID 86263203
8-[(2-chlorophenyl)methylsulfanyl]-1,3-dimethyl-7-(3-phenylpropyl)-5H-purin-7-ium-2,6-dione
CID 78350895
6-(2-ethoxyphenyl)-2,4,7,8-tetramethyl-9aH-purino[7,8-a]imidazol-9-ium-1,3-dione
CID 78413672
8-(butylamino)-7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-3-methylpurine-2,6-dione
CID 91901250

Frequently Asked Questions

What is the IUPAC name of 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid?
The IUPAC name of 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid (CID 74526063) is 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid.
What is the SMILES notation for 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid?
The canonical SMILES for 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid is CN1C(=O)C2C(=NC(NCC(=O)O)=[N+]2CC(O)COc2ccccc2Cl)N(C)C1=O.
What is the InChIKey of 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid?
The InChIKey is JJFSBOPZWFKNKF-UHFFFAOYSA-O. The full InChI is InChI=1S/C18H20ClN5O6/c1-22-15-14(16(28)23(2)18(22)29)24(17(21-15)20-7-13(26)27)8-10(25)9-30-12-6-4-3-5-11(12)19/h3-6,10,14,25H,7-9H2,1-2H3,(H,26,27)/p+1.
What are the key properties of 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid?
2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid has a molecular weight of 438.85 g/mol, XLogP of -0.57, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-[3-(2-chlorophenoxy)-2-hydroxypropyl]-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]amino]acetic acid is sourced from PubChem (CID 74526063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).