[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium

C13H18N5O3Tl — CID 144654161

IUPAC[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
SMILESCCOc1nc(N[Tl])nc2c1ncn2C1OC(CO)CC1C
InChIInChI=1S/C13H18N5O3.Tl/c1-3-20-11-9-10(16-13(14)17-11)18(6-15-9)12-7(2)4-8(5-19)21-12;/h6-8,12,19H,3-5H2,1-2H3,(H-,14,16,17);/q-1;+1
InChIKeyLDMKVILOPATINY-UHFFFAOYSA-N
MW496.70 g/mol
LogP0.64
Rot. Bonds5

About [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium

[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium (PubChem CID 144654161) has the molecular formula C13H18N5O3Tl and a molecular weight of 496.70 g/mol. Its IUPAC name is [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium.

Molecular Properties

Compound Name[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
PubChem CID144654161
Molecular FormulaC13H18N5O3Tl
Molecular Weight496.70 g/mol
Exact Mass497.12
IUPAC Name[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
SMILESCCOc1nc(N[Tl])nc2c1ncn2C1OC(CO)CC1C
InChIInChI=1S/C13H18N5O3.Tl/c1-3-20-11-9-10(16-13(14)17-11)18(6-15-9)12-7(2)4-8(5-19)21-12;/h6-8,12,19H,3-5H2,1-2H3,(H-,14,16,17);/q-1;+1
InChIKeyLDMKVILOPATINY-UHFFFAOYSA-N
XLogP0.64
TPSA94.32 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500496.70
LogP ≤ 50.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium with MolForge

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Related Compounds

ethane;[5-[6-ethoxy-2-(propylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;fluoromethane
CID 144828838
(2R,3R,5S)-2-(2-amino-6-ethoxypurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 144948843
[(2S,4R,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57116771
[[6-ethoxy-9-[5-[[[(1-methoxy-1-oxopropan-2-yl)amino]-naphthalen-1-yloxyphosphanyl]oxymethyl]-3-methyloxolan-2-yl]purin-2-yl]amino]thallium
CID 144654243
2-[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]ethoxy-hydroxy-oxophosphanium
CID 123836908
[(2S,4R,5R)-5-[6-(dimethylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol
CID 170064725
[(2S,4S,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;ethane
CID 145444491
5-(hydroxymethyl)-2-(6-methoxypurin-9-yl)oxolan-3-ol
CID 76803071
2-[[[5-(2-amino-6-ethoxypurin-9-yl)-4-methyloxolan-2-yl]methoxy-phenoxyphosphoryl]amino]acetic acid
CID 123685936
(2R,3S,4R,5R)-4-amino-5-(2-amino-6-ethoxypurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 90445106
9-[(2R,3S,5R)-5-ethyl-3-methyloxolan-2-yl]-6-N-methylpurine-2,6-diamine
CID 145444543
[5-[2-amino-6-(methylamino)purin-9-yl]-4-methyloxolan-2-yl]methanol;oxan-2-ol
CID 156898267

Frequently Asked Questions

What is the IUPAC name of [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?
The IUPAC name of [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium (CID 144654161) is [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium.
What is the SMILES notation for [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?
The canonical SMILES for [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium is CCOc1nc(N[Tl])nc2c1ncn2C1OC(CO)CC1C.
What is the InChIKey of [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?
The InChIKey is LDMKVILOPATINY-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N5O3.Tl/c1-3-20-11-9-10(16-13(14)17-11)18(6-15-9)12-7(2)4-8(5-19)21-12;/h6-8,12,19H,3-5H2,1-2H3,(H-,14,16,17);/q-1;+1.
What are the key properties of [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium?
[[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium has a molecular weight of 496.70 g/mol, XLogP of 0.64, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [[6-ethoxy-9-[5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-2-yl]amino]thallium is sourced from PubChem (CID 144654161), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).