9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine

C19H29N5O4 — CID 158745097

IUPAC9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
SMILESCC(C)(C)OC[C@@]12COC([C@H](n3cnc4c(N)ncnc43)O1)[C@H]2OC(C)(C)C
InChIInChI=1S/C19H29N5O4/c1-17(2,3)26-8-19-7-25-12(13(19)27-18(4,5)6)16(28-19)24-10-23-11-14(20)21-9-22-15(11)24/h9-10,12-13,16H,7-8H2,1-6H3,(H2,20,21,22)/t12?,13-,16-,19-/m1/s1
InChIKeyUKGZLNQCJJFABX-YZMQZHNHSA-N
MW391.47 g/mol
LogP2.07
Rot. Bonds4

About 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine

9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine (PubChem CID 158745097) has the molecular formula C19H29N5O4 and a molecular weight of 391.47 g/mol. Its IUPAC name is 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
PubChem CID158745097
Molecular FormulaC19H29N5O4
Molecular Weight391.47 g/mol
Exact Mass391.22
IUPAC Name9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
SMILESCC(C)(C)OC[C@@]12COC([C@H](n3cnc4c(N)ncnc43)O1)[C@H]2OC(C)(C)C
InChIInChI=1S/C19H29N5O4/c1-17(2,3)26-8-19-7-25-12(13(19)27-18(4,5)6)16(28-19)24-10-23-11-14(20)21-9-22-15(11)24/h9-10,12-13,16H,7-8H2,1-6H3,(H2,20,21,22)/t12?,13-,16-,19-/m1/s1
InChIKeyUKGZLNQCJJFABX-YZMQZHNHSA-N
XLogP2.07
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.47
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine with MolForge

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Related Compounds

[(1S,3R,7R)-3-(6-aminopurin-9-yl)-7-tert-butyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methanol
CID 155640394
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
4-amino-1-[(1R,3R,4S)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]pyrimidin-2-one
CID 168834113
2-amino-9-[(1S,3R,4R,7S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 158344429
2-amino-9-[(1S,3R,4S)-1-(2,2-dimethylpropyl)-7-[(2-methylpropan-2-yl)oxy]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136621847
[[(1R,3R,4S,7S)-3-(6-aminopurin-9-yl)-7-fluoro-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 90125328
methyl 16-[[(1R,3R)-3-(6-aminopurin-9-yl)-7-[tert-butyl(dimethyl)silyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hexylamino]hexadecanoate
CID 166470343
9-[(2R,5R)-3-methoxy-4-[(2-methylpropan-2-yl)oxy]-5-[(2-methylpropan-2-yl)oxymethyl]oxolan-2-yl]purin-6-amine
CID 174086586
[[(1R,3R)-3-(6-aminopurin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 126639500
[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-[[(1R,3R,4R,7S)-3-(6-aminopurin-9-yl)-7-ethenyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphinothioyl]oxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-sulfanylphosphinic acid
CID 167133280

Frequently Asked Questions

What is the IUPAC name of 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The IUPAC name of 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine (CID 158745097) is 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine.
What is the SMILES notation for 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The canonical SMILES for 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine is CC(C)(C)OC[C@@]12COC([C@H](n3cnc4c(N)ncnc43)O1)[C@H]2OC(C)(C)C.
What is the InChIKey of 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The InChIKey is UKGZLNQCJJFABX-YZMQZHNHSA-N. The full InChI is InChI=1S/C19H29N5O4/c1-17(2,3)26-8-19-7-25-12(13(19)27-18(4,5)6)16(28-19)24-10-23-11-14(20)21-9-22-15(11)24/h9-10,12-13,16H,7-8H2,1-6H3,(H2,20,21,22)/t12?,13-,16-,19-/m1/s1.
What are the key properties of 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine has a molecular weight of 391.47 g/mol, XLogP of 2.07, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(1R,3R,7R)-7-[(2-methylpropan-2-yl)oxy]-1-[(2-methylpropan-2-yl)oxymethyl]-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine is sourced from PubChem (CID 158745097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).