2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one

C16H18BrN5O4 — CID 135776373

IUPAC2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCc1ccc(OCC(CO)OCn2c(Br)nc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C16H18BrN5O4/c1-9-2-4-10(5-3-9)25-7-11(6-23)26-8-22-13-12(19-15(22)17)14(24)21-16(18)20-13/h2-5,11,23H,6-8H2,1H3,(H3,18,20,21,24)
InChIKeyGKRSZSFWDXFHHK-UHFFFAOYSA-N
MW424.26 g/mol
LogP1.19
Rot. Bonds7

About 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one

2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one (PubChem CID 135776373) has the molecular formula C16H18BrN5O4 and a molecular weight of 424.26 g/mol. Its IUPAC name is 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
PubChem CID135776373
Molecular FormulaC16H18BrN5O4
Molecular Weight424.26 g/mol
Exact Mass423.05
IUPAC Name2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one
SMILESCc1ccc(OCC(CO)OCn2c(Br)nc3c(=O)[nH]c(N)nc32)cc1
InChIInChI=1S/C16H18BrN5O4/c1-9-2-4-10(5-3-9)25-7-11(6-23)26-8-22-13-12(19-15(22)17)14(24)21-16(18)20-13/h2-5,11,23H,6-8H2,1H3,(H3,18,20,21,24)
InChIKeyGKRSZSFWDXFHHK-UHFFFAOYSA-N
XLogP1.19
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.26
LogP ≤ 51.19
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one (CID 135776373) is 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one is Cc1ccc(OCC(CO)OCn2c(Br)nc3c(=O)[nH]c(N)nc32)cc1.
What is the InChIKey of 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one?
The InChIKey is GKRSZSFWDXFHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18BrN5O4/c1-9-2-4-10(5-3-9)25-7-11(6-23)26-8-22-13-12(19-15(22)17)14(24)21-16(18)20-13/h2-5,11,23H,6-8H2,1H3,(H3,18,20,21,24).
What are the key properties of 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one?
2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one has a molecular weight of 424.26 g/mol, XLogP of 1.19, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-bromo-9-[[1-hydroxy-3-(4-methylphenoxy)propan-2-yl]oxymethyl]-1H-purin-6-one is sourced from PubChem (CID 135776373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).