2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one

C50H83N5O4 — CID 137246621

IUPAC2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one
SMILESC#Cc1nc2c(=O)[nH]c(N)nc2n1Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C50H83N5O4/c1-5-9-12-15-18-21-24-27-30-33-36-57-43-39-42(41-55-45(8-4)52-46-48(55)53-50(51)54-49(46)56)40-44(58-37-34-31-28-25-22-19-16-13-10-6-2)47(43)59-38-35-32-29-26-23-20-17-14-11-7-3/h4,39-40H,5-7,9-38,41H2,1-3H3,(H3,51,53,54,56)
InChIKeyFKFSRLDZIIMCJQ-UHFFFAOYSA-N
MW818.24 g/mol
LogP13.63
Rot. Bonds38

About 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one

2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one (PubChem CID 137246621) has the molecular formula C50H83N5O4 and a molecular weight of 818.24 g/mol. Its IUPAC name is 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one
PubChem CID137246621
Molecular FormulaC50H83N5O4
Molecular Weight818.24 g/mol
Exact Mass817.64
IUPAC Name2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one
SMILESC#Cc1nc2c(=O)[nH]c(N)nc2n1Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1
InChIInChI=1S/C50H83N5O4/c1-5-9-12-15-18-21-24-27-30-33-36-57-43-39-42(41-55-45(8-4)52-46-48(55)53-50(51)54-49(46)56)40-44(58-37-34-31-28-25-22-19-16-13-10-6-2)47(43)59-38-35-32-29-26-23-20-17-14-11-7-3/h4,39-40H,5-7,9-38,41H2,1-3H3,(H3,51,53,54,56)
InChIKeyFKFSRLDZIIMCJQ-UHFFFAOYSA-N
XLogP13.63
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.24
LogP ≤ 513.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one?
The IUPAC name of 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one (CID 137246621) is 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one?
The canonical SMILES for 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one is C#Cc1nc2c(=O)[nH]c(N)nc2n1Cc1cc(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c(OCCCCCCCCCCCC)c1.
What is the InChIKey of 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one?
The InChIKey is FKFSRLDZIIMCJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H83N5O4/c1-5-9-12-15-18-21-24-27-30-33-36-57-43-39-42(41-55-45(8-4)52-46-48(55)53-50(51)54-49(46)56)40-44(58-37-34-31-28-25-22-19-16-13-10-6-2)47(43)59-38-35-32-29-26-23-20-17-14-11-7-3/h4,39-40H,5-7,9-38,41H2,1-3H3,(H3,51,53,54,56).
What are the key properties of 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one?
2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one has a molecular weight of 818.24 g/mol, XLogP of 13.63, 38 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-8-ethynyl-9-[(3,4,5-tridodecoxyphenyl)methyl]-1H-purin-6-one is sourced from PubChem (CID 137246621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).