methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate

C19H20N4O5 — CID 57474819

IUPACmethyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOCC1
InChIInChI=1S/C19H20N4O5/c1-27-18(25)15-14-17(22-16(20-15)12-3-2-4-13(24)9-12)23(19(26)21-14)10-11-5-7-28-8-6-11/h2-4,9,11,24H,5-8,10H2,1H3,(H,21,26)
InChIKeyJTKSPPQERIBCJF-UHFFFAOYSA-N
MW384.39 g/mol
LogP1.71
Rot. Bonds4

About methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate

methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate (PubChem CID 57474819) has the molecular formula C19H20N4O5 and a molecular weight of 384.39 g/mol. Its IUPAC name is methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate.

Molecular Properties

Compound Namemethyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate
PubChem CID57474819
Molecular FormulaC19H20N4O5
Molecular Weight384.39 g/mol
Exact Mass384.14
IUPAC Namemethyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate
SMILESCOC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOCC1
InChIInChI=1S/C19H20N4O5/c1-27-18(25)15-14-17(22-16(20-15)12-3-2-4-13(24)9-12)23(19(26)21-14)10-11-5-7-28-8-6-11/h2-4,9,11,24H,5-8,10H2,1H3,(H,21,26)
InChIKeyJTKSPPQERIBCJF-UHFFFAOYSA-N
XLogP1.71
TPSA119.33 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate?
The IUPAC name of methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate (CID 57474819) is methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate.
What is the SMILES notation for methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate?
The canonical SMILES for methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate is COC(=O)c1nc(-c2cccc(O)c2)nc2c1[nH]c(=O)n2CC1CCOCC1.
What is the InChIKey of methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate?
The InChIKey is JTKSPPQERIBCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O5/c1-27-18(25)15-14-17(22-16(20-15)12-3-2-4-13(24)9-12)23(19(26)21-14)10-11-5-7-28-8-6-11/h2-4,9,11,24H,5-8,10H2,1H3,(H,21,26).
What are the key properties of methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate?
methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate has a molecular weight of 384.39 g/mol, XLogP of 1.71, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-hydroxyphenyl)-9-(oxan-4-ylmethyl)-8-oxo-7H-purine-6-carboxylate is sourced from PubChem (CID 57474819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).