[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate

C18H19N5O5 — CID 144677926

IUPAC[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate
SMILESCc1ccc(OCCC(=O)NCCO)c(OC(=O)c2ncc3[nH]cnc3n2)c1
InChIInChI=1S/C18H19N5O5/c1-11-2-3-13(27-7-4-15(25)19-5-6-24)14(8-11)28-18(26)17-20-9-12-16(23-17)22-10-21-12/h2-3,8-10,24H,4-7H2,1H3,(H,19,25)(H,20,21,22,23)
InChIKeyBYMQEKYUGXUQQC-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.76
Rot. Bonds8

About [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate

[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate (PubChem CID 144677926) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate.

Molecular Properties

Compound Name[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate
PubChem CID144677926
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate
SMILESCc1ccc(OCCC(=O)NCCO)c(OC(=O)c2ncc3[nH]cnc3n2)c1
InChIInChI=1S/C18H19N5O5/c1-11-2-3-13(27-7-4-15(25)19-5-6-24)14(8-11)28-18(26)17-20-9-12-16(23-17)22-10-21-12/h2-3,8-10,24H,4-7H2,1H3,(H,19,25)(H,20,21,22,23)
InChIKeyBYMQEKYUGXUQQC-UHFFFAOYSA-N
XLogP0.76
TPSA139.32 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.76
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

3-(2,5-dimethylphenoxy)-N-(5-hydroxypentyl)propanamide
CID 107318602
3-(2,5-dimethylphenoxy)-N-propylpropanamide
CID 60637796
3-(2,5-dimethylphenoxy)-N-[(4-methylphenyl)methyl]propanamide
CID 27259732
4-[3-(2,5-dimethylphenoxy)propanoylamino]butanamide
CID 56812747
7H-purine-2-carboxylic acid;hydrochloride
CID 162322232
3-(2,5-dimethylphenoxy)-N-(4-hydroxy-2-methylbutyl)propanamide
CID 66107764
3-(2-amino-5-methylphenoxy)-N-ethylpropanamide
CID 62325813
3-(2-bromo-4-methylphenoxy)-N-[2-(methylamino)ethyl]propanamide
CID 119503723
N-(3-aminobutyl)-3-(2,4-dimethylphenoxy)propanamide;hydrochloride
CID 119497520
methyl 7-[(4-chlorophenyl)methyl]-6-(2-cyclopropylethylamino)-8-[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl]purine-2-carboxylate
CID 90318095
4-[3-(2-bromo-4-methylphenoxy)propanoylamino]butanamide
CID 56820513
2-[[3-(2,5-dimethylphenoxy)propanoylamino]methyl]-1,3-thiazole-4-carboxylic acid
CID 119245210

Frequently Asked Questions

What is the IUPAC name of [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate?
The IUPAC name of [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate (CID 144677926) is [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate.
What is the SMILES notation for [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate?
The canonical SMILES for [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate is Cc1ccc(OCCC(=O)NCCO)c(OC(=O)c2ncc3[nH]cnc3n2)c1.
What is the InChIKey of [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate?
The InChIKey is BYMQEKYUGXUQQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-11-2-3-13(27-7-4-15(25)19-5-6-24)14(8-11)28-18(26)17-20-9-12-16(23-17)22-10-21-12/h2-3,8-10,24H,4-7H2,1H3,(H,19,25)(H,20,21,22,23).
What are the key properties of [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate?
[2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate has a molecular weight of 385.38 g/mol, XLogP of 0.76, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[3-(2-hydroxyethylamino)-3-oxopropoxy]-5-methylphenyl] 7H-purine-2-carboxylate is sourced from PubChem (CID 144677926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).