9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine

C12H14Br3N5O2 — CID 67640585

IUPAC9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCC(Br)(Br)Br
InChIInChI=1S/C12H14Br3N5O2/c1-6-7(21-3-12(13,14)15)2-8(22-6)20-5-19-9-10(16)17-4-18-11(9)20/h4-8H,2-3H2,1H3,(H2,16,17,18)/t6-,7?,8-/m1/s1
InChIKeyXOEAQDKZSAPAOT-OECOWPMFSA-N
MW499.99 g/mol
LogP2.94
Rot. Bonds3

About 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine

9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine (PubChem CID 67640585) has the molecular formula C12H14Br3N5O2 and a molecular weight of 499.99 g/mol. Its IUPAC name is 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine.

Molecular Properties

Compound Name9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine
PubChem CID67640585
Molecular FormulaC12H14Br3N5O2
Molecular Weight499.99 g/mol
Exact Mass496.87
IUPAC Name9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine
SMILESC[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCC(Br)(Br)Br
InChIInChI=1S/C12H14Br3N5O2/c1-6-7(21-3-12(13,14)15)2-8(22-6)20-5-19-9-10(16)17-4-18-11(9)20/h4-8H,2-3H2,1H3,(H2,16,17,18)/t6-,7?,8-/m1/s1
InChIKeyXOEAQDKZSAPAOT-OECOWPMFSA-N
XLogP2.94
TPSA88.08 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.99
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

9-[(2R,5R)-4,5-diethyloxolan-2-yl]purin-6-amine
CID 58159383
5-(6-aminopurin-9-yl)-3-(2-hydroxypropan-2-yloxy)oxolane-2-carboxylic acid
CID 123507225
9-(6-methyloxan-2-yl)purin-6-amine
CID 91511498
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]oxolan-3-ol
CID 10320127
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl]oxyphosphonamidous acid
CID 22875104
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978
[5-(6-aminopurin-9-yl)-3-[hydroxy(sulfanyl)phosphinothioyl]oxyoxolan-2-yl]methanol
CID 85146722
[(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-yl] 4-methylbenzenesulfonate
CID 88525855
(2R,3S,4S,6R)-6-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxane-3,4-diol
CID 21139829
9-[4-[hydroxy(methoxy)phosphinothioyl]oxy-5-[[hydroxy(methoxy)phosphinothioyl]oxymethyl]oxolan-2-yl]purin-6-amine
CID 89240282

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine?
The IUPAC name of 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine (CID 67640585) is 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine.
What is the SMILES notation for 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine?
The canonical SMILES for 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine is C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)CC1OCC(Br)(Br)Br.
What is the InChIKey of 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine?
The InChIKey is XOEAQDKZSAPAOT-OECOWPMFSA-N. The full InChI is InChI=1S/C12H14Br3N5O2/c1-6-7(21-3-12(13,14)15)2-8(22-6)20-5-19-9-10(16)17-4-18-11(9)20/h4-8H,2-3H2,1H3,(H2,16,17,18)/t6-,7?,8-/m1/s1.
What are the key properties of 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine?
9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine has a molecular weight of 499.99 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,5R)-5-methyl-4-(2,2,2-tribromoethoxy)oxolan-2-yl]purin-6-amine is sourced from PubChem (CID 67640585), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).