9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

C14H19N5O4 — CID 134232043

IUPAC9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCOC[C@@]12CCOC(C(n3cnc4c(N)ncnc43)O1)C2OC
InChIInChI=1S/C14H19N5O4/c1-20-5-14-3-4-22-9(10(14)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H2,15,16,17)/t9?,10?,13?,14-/m1/s1
InChIKeyJWRQLSVMAUFCFV-WIGVBAGZSA-N
MW321.34 g/mol
LogP0.13
Rot. Bonds4

About 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine

9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (PubChem CID 134232043) has the molecular formula C14H19N5O4 and a molecular weight of 321.34 g/mol. Its IUPAC name is 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
PubChem CID134232043
Molecular FormulaC14H19N5O4
Molecular Weight321.34 g/mol
Exact Mass321.14
IUPAC Name9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
SMILESCOC[C@@]12CCOC(C(n3cnc4c(N)ncnc43)O1)C2OC
InChIInChI=1S/C14H19N5O4/c1-20-5-14-3-4-22-9(10(14)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H2,15,16,17)/t9?,10?,13?,14-/m1/s1
InChIKeyJWRQLSVMAUFCFV-WIGVBAGZSA-N
XLogP0.13
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.34
LogP ≤ 50.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine with MolForge

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Related Compounds

9-[(3aR,5R,6S)-6-methoxy-3a-(methoxymethyl)-3,5,6,6a-tetrahydro-2H-furo[3,2-b]furan-5-yl]purin-6-amine
CID 59133676
9-[(5S,7R,8R)-5,8-diethyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 58159391
9-[(5S,7R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 88951944
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
[(1S)-3-(6-aminopurin-9-yl)-7-methoxyspiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-1-yl]methanol
CID 166979998
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
8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
CID 88910056
2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 136994944
(1S)-3-(6-aminopurin-9-yl)-1-(methoxymethyl)-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 166979984
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
(7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)spiro[2,5-dioxabicyclo[2.2.1]heptane-6,1'-cyclopropane]-7-ol
CID 146600997

Frequently Asked Questions

What is the IUPAC name of 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The IUPAC name of 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine (CID 134232043) is 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine.
What is the SMILES notation for 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The canonical SMILES for 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is COC[C@@]12CCOC(C(n3cnc4c(N)ncnc43)O1)C2OC.
What is the InChIKey of 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
The InChIKey is JWRQLSVMAUFCFV-WIGVBAGZSA-N. The full InChI is InChI=1S/C14H19N5O4/c1-20-5-14-3-4-22-9(10(14)21-2)13(23-14)19-7-18-8-11(15)16-6-17-12(8)19/h6-7,9-10,13H,3-5H2,1-2H3,(H2,15,16,17)/t9?,10?,13?,14-/m1/s1.
What are the key properties of 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine?
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine has a molecular weight of 321.34 g/mol, XLogP of 0.13, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine is sourced from PubChem (CID 134232043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).