2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide

C19H21N5O5 — CID 136825372

IUPAC2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
SMILESCCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1O
InChIInChI=1S/C19H21N5O5/c1-2-28-12-7-3-6-11(15(12)25)17-21-13(16(20)26)14-18(23-17)24(19(27)22-14)9-10-5-4-8-29-10/h3,6-7,10,25H,2,4-5,8-9H2,1H3,(H2,20,26)(H,22,27)/t10-/m0/s1
InChIKeyMLKQOKMGIOPSLT-JTQLQIEISA-N
MW399.41 g/mol
LogP1.17
Rot. Bonds6

About 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide

2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide (PubChem CID 136825372) has the molecular formula C19H21N5O5 and a molecular weight of 399.41 g/mol. Its IUPAC name is 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
PubChem CID136825372
Molecular FormulaC19H21N5O5
Molecular Weight399.41 g/mol
Exact Mass399.15
IUPAC Name2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide
SMILESCCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1O
InChIInChI=1S/C19H21N5O5/c1-2-28-12-7-3-6-11(15(12)25)17-21-13(16(20)26)14-18(23-17)24(19(27)22-14)9-10-5-4-8-29-10/h3,6-7,10,25H,2,4-5,8-9H2,1H3,(H2,20,26)(H,22,27)/t10-/m0/s1
InChIKeyMLKQOKMGIOPSLT-JTQLQIEISA-N
XLogP1.17
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.41
LogP ≤ 51.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide (CID 136825372) is 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide is CCOc1cccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@@H]4CCCO4)c3n2)c1O.
What is the InChIKey of 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
The InChIKey is MLKQOKMGIOPSLT-JTQLQIEISA-N. The full InChI is InChI=1S/C19H21N5O5/c1-2-28-12-7-3-6-11(15(12)25)17-21-13(16(20)26)14-18(23-17)24(19(27)22-14)9-10-5-4-8-29-10/h3,6-7,10,25H,2,4-5,8-9H2,1H3,(H2,20,26)(H,22,27)/t10-/m0/s1.
What are the key properties of 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide?
2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide has a molecular weight of 399.41 g/mol, XLogP of 1.17, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-ethoxy-2-hydroxyphenyl)-8-oxo-9-[[(2S)-oxolan-2-yl]methyl]-7H-purine-6-carboxamide is sourced from PubChem (CID 136825372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).