3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile

C16H15N5O3 — CID 134513853

IUPAC3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3cccc(C#N)c3)c2n1
InChIInChI=1S/C16H15N5O3/c1-23-5-6-24-15-18-9-13-14(20-15)21(16(22)19-13)10-12-4-2-3-11(7-12)8-17/h2-4,7,9H,5-6,10H2,1H3,(H,19,22)
InChIKeyJBCWAKVIDMWBQH-UHFFFAOYSA-N
MW325.33 g/mol
LogP1.06
Rot. Bonds6

About 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile

3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile (PubChem CID 134513853) has the molecular formula C16H15N5O3 and a molecular weight of 325.33 g/mol. Its IUPAC name is 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile.

Molecular Properties

Compound Name3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
PubChem CID134513853
Molecular FormulaC16H15N5O3
Molecular Weight325.33 g/mol
Exact Mass325.12
IUPAC Name3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile
SMILESCOCCOc1ncc2[nH]c(=O)n(Cc3cccc(C#N)c3)c2n1
InChIInChI=1S/C16H15N5O3/c1-23-5-6-24-15-18-9-13-14(20-15)21(16(22)19-13)10-12-4-2-3-11(7-12)8-17/h2-4,7,9H,5-6,10H2,1H3,(H,19,22)
InChIKeyJBCWAKVIDMWBQH-UHFFFAOYSA-N
XLogP1.06
TPSA105.82 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.33
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
2-(2-Methoxyethoxy)-6-(Methylamino)-9-(Phenylmethyl)-7h-Purin-8-One
CID 118704898
6-amino-2-butoxy-9-[[3-(pyrrolidin-1-ylmethyl)phenyl]methyl]-7H-purin-8-one
CID 25169548
6-Amino-9-benzyl-8-hydroxy-2-methoxypurine
CID 9838330
6-Amino-9-benzyl-8-hydroxy-2-pentoxypurine
CID 9862192
6-Amino-9-benzyl-8-hydroxy-2-propoxypurine
CID 9882749
6-Amino-9-benzyl-2-ethoxy-8-hydroxypurine
CID 9903948
9-Benzyl-8-hydroxyadenine
CID 15539728
3-[8-(2-Cyanoethyl)-2-(ethylamino)-7-oxopteridin-6-yl]benzonitrile
CID 3232584
3-[2-(Ethylamino)-8-methyl-7-oxopteridin-6-yl]benzonitrile
CID 3232790
N-[3-[[6-(dimethylamino)-8-oxo-7H-purin-9-yl]methyl]phenyl]formamide
CID 44303659

Frequently Asked Questions

What is the IUPAC name of 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile?
The IUPAC name of 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile (CID 134513853) is 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile.
What is the SMILES notation for 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile?
The canonical SMILES for 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile is COCCOc1ncc2[nH]c(=O)n(Cc3cccc(C#N)c3)c2n1.
What is the InChIKey of 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile?
The InChIKey is JBCWAKVIDMWBQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N5O3/c1-23-5-6-24-15-18-9-13-14(20-15)21(16(22)19-13)10-12-4-2-3-11(7-12)8-17/h2-4,7,9H,5-6,10H2,1H3,(H,19,22).
What are the key properties of 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile?
3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile has a molecular weight of 325.33 g/mol, XLogP of 1.06, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[2-(2-methoxyethoxy)-8-oxo-7H-purin-9-yl]methyl]benzonitrile is sourced from PubChem (CID 134513853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).