6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide

C16H18N6O3 — CID 11949605

IUPAC6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide
SMILESCOCCNC(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N6O3/c1-25-8-7-18-15(23)13-20-12(17)11-14(21-13)22(16(24)19-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,23)(H,19,24)(H2,17,20,21)
InChIKeyJBMXBXFCHWLZSC-UHFFFAOYSA-N
MW342.36 g/mol
LogP0.13
Rot. Bonds6

About 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide

6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide (PubChem CID 11949605) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide.

Molecular Properties

Compound Name6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide
PubChem CID11949605
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Name6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide
SMILESCOCCNC(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1
InChIInChI=1S/C16H18N6O3/c1-25-8-7-18-15(23)13-20-12(17)11-14(21-13)22(16(24)19-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,23)(H,19,24)(H2,17,20,21)
InChIKeyJBMXBXFCHWLZSC-UHFFFAOYSA-N
XLogP0.13
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 50.13
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

Emapunil
CID 6433109
Vesatolimod
CID 46241268
9-Benzyl-2-butoxy-8-hydroxyadenine
CID 9818270
3-benzyl-7-(2-methoxyethyl)-2,3,6,7-tetrahydro-1H-purine-2,6-dione
CID 3870176
8-((2-HO-ET)Amino)-1,3-DI-ME-7-(2-phenylethyl)-3,7-dihydro-1H-purine-2,6-dione
CID 2962706
9-Benzyl-8-hydroxy-2-(2-methoxyethoxy)adenine
CID 10018576
Rescovitine
CID 46881287
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
4-Amino-2-butoxy-8-[4-(1-pyrrolidinylmethyl)benzyl]-7,8-dihydro-6(5H)-pteridinone
CID 46207830
4-amino-2-butoxy-8-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]-5H-pteridine-6,7-dione
CID 46240836
8-{[benzyl(methyl)amino]methyl}-7-(2-methoxyethyl)-1,3-dimethyl-3,7-dihydro-1H-purine-2,6-dione
CID 2987290

Frequently Asked Questions

What is the IUPAC name of 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide?
The IUPAC name of 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide (CID 11949605) is 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide.
What is the SMILES notation for 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide?
The canonical SMILES for 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide is COCCNC(=O)c1nc(N)c2[nH]c(=O)n(Cc3ccccc3)c2n1.
What is the InChIKey of 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide?
The InChIKey is JBMXBXFCHWLZSC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-25-8-7-18-15(23)13-20-12(17)11-14(21-13)22(16(24)19-11)9-10-5-3-2-4-6-10/h2-6H,7-9H2,1H3,(H,18,23)(H,19,24)(H2,17,20,21).
What are the key properties of 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide?
6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide has a molecular weight of 342.36 g/mol, XLogP of 0.13, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-9-benzyl-N-(2-methoxyethyl)-8-oxo-7H-purine-2-carboxamide is sourced from PubChem (CID 11949605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).