2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide

C18H19N5O5 — CID 45106982

IUPAC2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CC4CCCO4)c3n2)cc1O
InChIInChI=1S/C18H19N5O5/c1-27-12-5-4-9(7-11(12)24)16-20-13(15(19)25)14-17(22-16)23(18(26)21-14)8-10-3-2-6-28-10/h4-5,7,10,24H,2-3,6,8H2,1H3,(H2,19,25)(H,21,26)
InChIKeyLNFQBGFQIMAQRA-UHFFFAOYSA-N
MW385.38 g/mol
LogP0.78
Rot. Bonds5

About 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide

2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide (PubChem CID 45106982) has the molecular formula C18H19N5O5 and a molecular weight of 385.38 g/mol. Its IUPAC name is 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide.

Molecular Properties

Compound Name2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide
PubChem CID45106982
Molecular FormulaC18H19N5O5
Molecular Weight385.38 g/mol
Exact Mass385.14
IUPAC Name2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide
SMILESCOc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CC4CCCO4)c3n2)cc1O
InChIInChI=1S/C18H19N5O5/c1-27-12-5-4-9(7-11(12)24)16-20-13(15(19)25)14-17(22-16)23(18(26)21-14)8-10-3-2-6-28-10/h4-5,7,10,24H,2-3,6,8H2,1H3,(H2,19,25)(H,21,26)
InChIKeyLNFQBGFQIMAQRA-UHFFFAOYSA-N
XLogP0.78
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.38
LogP ≤ 50.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide?
The IUPAC name of 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide (CID 45106982) is 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide.
What is the SMILES notation for 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide?
The canonical SMILES for 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide is COc1ccc(-c2nc(C(N)=O)c3[nH]c(=O)n(CC4CCCO4)c3n2)cc1O.
What is the InChIKey of 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide?
The InChIKey is LNFQBGFQIMAQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N5O5/c1-27-12-5-4-9(7-11(12)24)16-20-13(15(19)25)14-17(22-16)23(18(26)21-14)8-10-3-2-6-28-10/h4-5,7,10,24H,2-3,6,8H2,1H3,(H2,19,25)(H,21,26).
What are the key properties of 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide?
2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide has a molecular weight of 385.38 g/mol, XLogP of 0.78, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-hydroxy-4-methoxyphenyl)-8-oxo-9-(oxolan-2-ylmethyl)-7H-purine-6-carboxamide is sourced from PubChem (CID 45106982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).