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

C15H19ClN4O4 — CID 90749132

IUPAC9-[(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
SMILESCOC[C@H]1OC(n2cnc3c(Cl)nc(C)nc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H19ClN4O4/c1-7-18-12(16)9-13(19-7)20(6-17-9)14-11-10(8(22-14)5-21-4)23-15(2,3)24-11/h6,8,10-11,14H,5H2,1-4H3/t8-,10-,11-,14?/m1/s1
InChIKeyWBVHZZODFDYENT-OYBGHCQBSA-N
MW354.79 g/mol
LogP1.85
Rot. Bonds3

About 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

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 (PubChem CID 90749132) has the molecular formula C15H19ClN4O4 and a molecular weight of 354.79 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name9-[(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
PubChem CID90749132
Molecular FormulaC15H19ClN4O4
Molecular Weight354.79 g/mol
Exact Mass354.11
IUPAC Name9-[(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
SMILESCOC[C@H]1OC(n2cnc3c(Cl)nc(C)nc32)[C@@H]2OC(C)(C)O[C@H]12
InChIInChI=1S/C15H19ClN4O4/c1-7-18-12(16)9-13(19-7)20(6-17-9)14-11-10(8(22-14)5-21-4)23-15(2,3)24-11/h6,8,10-11,14H,5H2,1-4H3/t8-,10-,11-,14?/m1/s1
InChIKeyWBVHZZODFDYENT-OYBGHCQBSA-N
XLogP1.85
TPSA80.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.79
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 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 with MolForge

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Related Compounds

9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(phenylmethoxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 25260175
[[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,6R,6aR)-4-(6-amino-2-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl trifluoromethanesulfonate
CID 86691799
9-[(3aR,4R,6S,6aR)-2,2-dimethyl-6-(phenylsulfanylmethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloropurine
CID 87303702
9-[(3aR,4R,6R,6aR)-2,2-dimethyl-6-(trityloxymethyl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-iodopurin-6-amine
CID 10794610
2-[[(3aR,4R,6S,6aS)-4-(6-chloropurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]-4-methyl-1,3-thiazole
CID 87303040
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-amino-1H-purin-2-one
CID 11729835
9-[(3aR,4R,6R,6aR)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 135867901
[(3aR,4R,6R,6aR)-4-[6-(hydroxymethyl)purin-9-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 175378926
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
9-[(3aR,4S,6S)-6-[[tert-butyl(dimethyl)silyl]oxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]purin-6-amine
CID 168832119
[(3aR,4R,6R,6aR)-4-(2-amino-6-oxo-1H-purin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl benzoate
CID 137248540

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COC[C@H]1OC(n2cnc3c(Cl)nc(C)nc32)[C@@H]2OC(C)(C)O[C@H]12.
What is the InChIKey of 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?
The InChIKey is WBVHZZODFDYENT-OYBGHCQBSA-N. The full InChI is InChI=1S/C15H19ClN4O4/c1-7-18-12(16)9-13(19-7)20(6-17-9)14-11-10(8(22-14)5-21-4)23-15(2,3)24-11/h6,8,10-11,14H,5H2,1-4H3/t8-,10-,11-,14?/m1/s1.
What are the key properties of 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?
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 has a molecular weight of 354.79 g/mol, XLogP of 1.85, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 90749132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).