9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine

C12H12Cl2N4O3 — CID 87510622

IUPAC9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)OC[C@H]2O1
InChIInChI=1S/C12H12Cl2N4O3/c1-12(2)20-5-3-19-10(7(5)21-12)18-4-15-6-8(13)16-11(14)17-9(6)18/h4-5,7,10H,3H2,1-2H3/t5-,7-,10-/m1/s1
InChIKeyXYBPONLRLWWLEJ-VISXPRAWSA-N
MW331.16 g/mol
LogP2.18
Rot. Bonds1

About 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine

9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine (PubChem CID 87510622) has the molecular formula C12H12Cl2N4O3 and a molecular weight of 331.16 g/mol. Its IUPAC name is 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine.

Molecular Properties

Compound Name9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
PubChem CID87510622
Molecular FormulaC12H12Cl2N4O3
Molecular Weight331.16 g/mol
Exact Mass330.03
IUPAC Name9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine
SMILESCC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)OC[C@H]2O1
InChIInChI=1S/C12H12Cl2N4O3/c1-12(2)20-5-3-19-10(7(5)21-12)18-4-15-6-8(13)16-11(14)17-9(6)18/h4-5,7,10H,3H2,1-2H3/t5-,7-,10-/m1/s1
InChIKeyXYBPONLRLWWLEJ-VISXPRAWSA-N
XLogP2.18
TPSA71.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.16
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine with MolForge

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Related Compounds

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
(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
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
(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
9-[(3aR,6R,6aR)-6-(methoxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-2-methylpurine
CID 90749132
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
[(3aR,4R,6R,6aR)-4-[2-chloro-6-[[(3R)-oxolan-3-yl]amino]purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 20592053
[[6-chloro-9-[6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-2-yl]amino]methanone;rubidium(1+)
CID 58085652
(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
6-chloro-9-[(1S,2R,3R,7R,8R,10R)-2,5,5-trimethyl-13-phenyl-4,6,9,12,14-pentaoxatricyclo[8.4.0.03,7]tetradecan-8-yl]purine
CID 58940538
2,6-dichloro-9-(5-ethyl-4-methyloxolan-2-yl)purine
CID 20656110

Frequently Asked Questions

What is the IUPAC name of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine?
The IUPAC name of 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) is 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine.
What is the SMILES notation for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine?
The canonical SMILES for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine is CC1(C)O[C@H]2[C@H](n3cnc4c(Cl)nc(Cl)nc43)OC[C@H]2O1.
What is the InChIKey of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine?
The InChIKey is XYBPONLRLWWLEJ-VISXPRAWSA-N. The full InChI is InChI=1S/C12H12Cl2N4O3/c1-12(2)20-5-3-19-10(7(5)21-12)18-4-15-6-8(13)16-11(14)17-9(6)18/h4-5,7,10H,3H2,1-2H3/t5-,7-,10-/m1/s1.
What are the key properties of 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine?
9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine has a molecular weight of 331.16 g/mol, XLogP of 2.18, 1 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(3aR,4R,6aR)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2,6-dichloropurine is sourced from PubChem (CID 87510622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).