[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol

C16H26N5O4Tl — CID 167504346

IUPAC[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol
SMILESCC.CC1(C)OC2COC(n3cnc4c(N[Tl])ncnc43)CC2O1.CO
InChIInChI=1S/C13H16N5O3.C2H6.CH4O.Tl/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;2*1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;2H,1H3;/q-1;;;+1
InChIKeyZVDQJTUCGCOSAH-UHFFFAOYSA-N
MW556.80 g/mol
LogP1.40
Rot. Bonds2

About [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol

[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol (PubChem CID 167504346) has the molecular formula C16H26N5O4Tl and a molecular weight of 556.80 g/mol. Its IUPAC name is [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol.

Molecular Properties

Compound Name[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol
PubChem CID167504346
Molecular FormulaC16H26N5O4Tl
Molecular Weight556.80 g/mol
Exact Mass557.17
IUPAC Name[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol
SMILESCC.CC1(C)OC2COC(n3cnc4c(N[Tl])ncnc43)CC2O1.CO
InChIInChI=1S/C13H16N5O3.C2H6.CH4O.Tl/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;2*1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;2H,1H3;/q-1;;;+1
InChIKeyZVDQJTUCGCOSAH-UHFFFAOYSA-N
XLogP1.40
TPSA103.55 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500556.80
LogP ≤ 51.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol 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-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]azanide;ethane;iridium
CID 167508913
9-[(4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 173172283
9-[(4aS,7R,8aR)-2,2-dimethyl-4,4a,6,7,8,8a-hexahydropyrano[3,2-d][1,3]dioxin-7-yl]purin-6-amine
CID 102516834
5-[6-(ethylamino)purin-9-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 23149721
(2R,3S,4S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4-diol
CID 46181793
[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-6-yl]carbamic acid
CID 146237407
9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl)-N-methylpurin-6-amine
CID 20669899
N-benzyl-9-(oxiran-2-yl)purin-6-amine
CID 174692063
(2S,3aR,6R,6aS)-2-(6-methylpurin-9-yl)-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-6-ol
CID 163826997
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(2-pyridin-2-ylethynyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 69468681
9-[(4R,6R,6aR)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 87847099
9-[(4R,6R,6aS)-2,2-dimethyl-6-prop-2-ynyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-N-cyclopentylpurin-6-amine
CID 58618548

Frequently Asked Questions

What is the IUPAC name of [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol?
The IUPAC name of [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol (CID 167504346) is [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol.
What is the SMILES notation for [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol?
The canonical SMILES for [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol is CC.CC1(C)OC2COC(n3cnc4c(N[Tl])ncnc43)CC2O1.CO.
What is the InChIKey of [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol?
The InChIKey is ZVDQJTUCGCOSAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N5O3.C2H6.CH4O.Tl/c1-13(2)20-7-3-9(19-4-8(7)21-13)18-6-17-10-11(14)15-5-16-12(10)18;2*1-2;/h5-9H,3-4H2,1-2H3,(H-,14,15,16);1-2H3;2H,1H3;/q-1;;;+1.
What are the key properties of [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol?
[[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol has a molecular weight of 556.80 g/mol, XLogP of 1.40, 2 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [[9-(2,2-dimethyl-4,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-c]pyran-6-yl)purin-6-yl]amino]thallium;ethane;methanol is sourced from PubChem (CID 167504346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).