8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide

C20H23N5O3 — CID 51494679

IUPAC8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-11(2)12-5-7-13(8-6-12)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)10-14-4-3-9-28-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H2,21,26)(H,23,27)/t14-/m1/s1
InChIKeyMRVIVHWLNDIFSF-CQSZACIVSA-N
MW381.44 g/mol
LogP2.19
Rot. Bonds5

About 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide

8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide (PubChem CID 51494679) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
PubChem CID51494679
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide
SMILESCC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@H]4CCCO4)c3n2)cc1
InChIInChI=1S/C20H23N5O3/c1-11(2)12-5-7-13(8-6-12)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)10-14-4-3-9-28-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H2,21,26)(H,23,27)/t14-/m1/s1
InChIKeyMRVIVHWLNDIFSF-CQSZACIVSA-N
XLogP2.19
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The IUPAC name of 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide (CID 51494679) is 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The canonical SMILES for 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide is CC(C)c1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(C[C@H]4CCCO4)c3n2)cc1.
What is the InChIKey of 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
The InChIKey is MRVIVHWLNDIFSF-CQSZACIVSA-N. The full InChI is InChI=1S/C20H23N5O3/c1-11(2)12-5-7-13(8-6-12)18-22-15(17(21)26)16-19(24-18)25(20(27)23-16)10-14-4-3-9-28-14/h5-8,11,14H,3-4,9-10H2,1-2H3,(H2,21,26)(H,23,27)/t14-/m1/s1.
What are the key properties of 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide?
8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide has a molecular weight of 381.44 g/mol, XLogP of 2.19, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-oxo-9-[[(2R)-oxolan-2-yl]methyl]-2-(4-propan-2-ylphenyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 51494679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).