ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium

C15H22N5O2Tl — CID 144654211

IUPACethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium
SMILESC#CC1CC(CC)OC1N1CNc2c1nc(N[Tl])[nH]c2=O.CC
InChIInChI=1S/C13H17N5O2.C2H6.Tl/c1-3-7-5-8(4-2)20-12(7)18-6-15-9-10(18)16-13(14)17-11(9)19;1-2;/h1,7-8,12,15H,4-6H2,2H3,(H3,14,16,17,19);1-2H3;/q;;+1/p-1
InChIKeyXJZQZLZEAAXEFD-UHFFFAOYSA-M
MW508.76 g/mol
LogP1.26
Rot. Bonds3

About ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium

ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium (PubChem CID 144654211) has the molecular formula C15H22N5O2Tl and a molecular weight of 508.76 g/mol. Its IUPAC name is ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium.

Molecular Properties

Compound Nameethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium
PubChem CID144654211
Molecular FormulaC15H22N5O2Tl
Molecular Weight508.76 g/mol
Exact Mass509.15
IUPAC Nameethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium
SMILESC#CC1CC(CC)OC1N1CNc2c1nc(N[Tl])[nH]c2=O.CC
InChIInChI=1S/C13H17N5O2.C2H6.Tl/c1-3-7-5-8(4-2)20-12(7)18-6-15-9-10(18)16-13(14)17-11(9)19;1-2;/h1,7-8,12,15H,4-6H2,2H3,(H3,14,16,17,19);1-2H3;/q;;+1/p-1
InChIKeyXJZQZLZEAAXEFD-UHFFFAOYSA-M
XLogP1.26
TPSA82.28 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500508.76
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium 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

9-[(2R,4S,5R)-5-ethyl-3,4-dimethyloxolan-2-yl]-1,8-dihydropurin-8-id-6-one;uranium
CID 135966731
2-amino-9-(5-ethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 136601483
2-amino-9-(3,5-dimethyloxolan-2-yl)-7,8-dihydro-1H-purin-6-one
CID 137199083
2-amino-9-[(5R)-5-methyloxolan-2-yl]-7,8-dihydro-1H-purin-6-one;ethane
CID 143654255
2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435198
2-amino-9-[(2R)-5-[2-(methylamino)ethyl]oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435263
2-amino-9-[5-(2-aminoethyl)oxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435308
2-amino-9-[(2R)-5-but-3-ynyloxolan-2-yl]-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156435729
2-amino-9-(5-propyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione;methane
CID 156747512
2-amino-9-(5-ethyloxolan-2-yl)-7-prop-2-ynyl-1H-purine-6,8-dione
CID 156747521
2-amino-9-[(2R,5R)-5-ethyl-4-methyloxolan-2-yl]-1,7-dihydropurine-6,8-dione
CID 168170371
N-[2-amino-5-(methylamino)-6-oxo-1H-pyrimidin-4-yl]-N-[(4R)-5-ethyl-4-methyloxolan-2-yl]formamide
CID 170384015

Frequently Asked Questions

What is the IUPAC name of ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium?
The IUPAC name of ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium (CID 144654211) is ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium.
What is the SMILES notation for ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium?
The canonical SMILES for ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium is C#CC1CC(CC)OC1N1CNc2c1nc(N[Tl])[nH]c2=O.CC.
What is the InChIKey of ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium?
The InChIKey is XJZQZLZEAAXEFD-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H17N5O2.C2H6.Tl/c1-3-7-5-8(4-2)20-12(7)18-6-15-9-10(18)16-13(14)17-11(9)19;1-2;/h1,7-8,12,15H,4-6H2,2H3,(H3,14,16,17,19);1-2H3;/q;;+1/p-1.
What are the key properties of ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium?
ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium has a molecular weight of 508.76 g/mol, XLogP of 1.26, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;[[9-(5-ethyl-3-ethynyloxolan-2-yl)-6-oxo-7,8-dihydro-1H-purin-2-yl]amino]thallium is sourced from PubChem (CID 144654211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).