2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine

C14H16Cl2N4O2S — CID 89296337

IUPAC2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
SMILESCCC1SC(n2cnc3c(Cl)nc(Cl)nc32)C2OC(C)(C)OC12
InChIInChI=1S/C14H16Cl2N4O2S/c1-4-6-8-9(22-14(2,3)21-8)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3
InChIKeyXZZZMDCFYFQCAY-UHFFFAOYSA-N
MW375.28 g/mol
LogP3.68
Rot. Bonds2

About 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine

2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine (PubChem CID 89296337) has the molecular formula C14H16Cl2N4O2S and a molecular weight of 375.28 g/mol. Its IUPAC name is 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine.

Molecular Properties

Compound Name2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
PubChem CID89296337
Molecular FormulaC14H16Cl2N4O2S
Molecular Weight375.28 g/mol
Exact Mass374.04
IUPAC Name2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine
SMILESCCC1SC(n2cnc3c(Cl)nc(Cl)nc32)C2OC(C)(C)OC12
InChIInChI=1S/C14H16Cl2N4O2S/c1-4-6-8-9(22-14(2,3)21-8)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3
InChIKeyXZZZMDCFYFQCAY-UHFFFAOYSA-N
XLogP3.68
TPSA62.06 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.28
LogP ≤ 53.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
CID 87510622
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carbaldehyde
CID 140665600
(1R,4S,5R,6S)-5-(2,6-dichloropurin-9-yl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonane-2-carboxylic acid
CID 140567418
2,6-dichloro-9-[(1R,2S,4S,5R,6S)-2-(diethoxyphosphorylmethyl)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purine
CID 45379362
6-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-2-iodopurine
CID 44596478
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
CID 20656110
N'-[9-[(3aR,4R,6R,6aS)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl]-6-oxo-1H-purin-2-yl]-N,N-dimethylmethanimidamide
CID 136930139
(2S,5R)-2-[2-chloro-6-(methylamino)purin-9-yl]-5-(hydroxymethyl)thiolane-3,4-diol
CID 91593184
2-chloro-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]-N-(2-fluoroethyl)purin-6-amine
CID 162735379
2-chloro-N-[(1S)-1-cyclopropylpropyl]-9-[(1R,2R,4S,5R,6S)-8,8-dimethyl-7,9-dioxatricyclo[4.3.0.02,4]nonan-5-yl]purin-6-amine
CID 70676777
(3aR,4R,6S,6aS)-4-(6-amino-2-chloropurin-9-yl)-N-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxole-6-carboxamide
CID 14775452
(2R,3R,4S)-2-(2-but-1-ynyl-6-chloropurin-9-yl)thiolane-3,4-diol
CID 170736211

Frequently Asked Questions

What is the IUPAC name of 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine?
The IUPAC name of 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine (CID 89296337) is 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine.
What is the SMILES notation for 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine?
The canonical SMILES for 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine is CCC1SC(n2cnc3c(Cl)nc(Cl)nc32)C2OC(C)(C)OC12.
What is the InChIKey of 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine?
The InChIKey is XZZZMDCFYFQCAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16Cl2N4O2S/c1-4-6-8-9(22-14(2,3)21-8)12(23-6)20-5-17-7-10(15)18-13(16)19-11(7)20/h5-6,8-9,12H,4H2,1-3H3.
What are the key properties of 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine?
2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine has a molecular weight of 375.28 g/mol, XLogP of 3.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dichloro-9-(6-ethyl-2,2-dimethyl-3a,4,6,6a-tetrahydrothieno[3,4-d][1,3]dioxol-4-yl)purine is sourced from PubChem (CID 89296337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).