8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine

C13H16BrN5O4 — CID 88910056

IUPAC8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
SMILESCOC[C@@]12CO[C@@H](C1OC)[C@H](n1c(Br)nc3c(N)ncnc31)O2
InChIInChI=1S/C13H16BrN5O4/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)19-10-6(18-12(19)14)9(15)16-5-17-10/h5,7-8,11H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,11+,13+/m0/s1
InChIKeyFIPRLONJBWTDDY-OTFGLWPESA-N
MW386.21 g/mol
LogP0.50
Rot. Bonds4

About 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine

8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine (PubChem CID 88910056) has the molecular formula C13H16BrN5O4 and a molecular weight of 386.21 g/mol. Its IUPAC name is 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine.

Molecular Properties

Compound Name8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
PubChem CID88910056
Molecular FormulaC13H16BrN5O4
Molecular Weight386.21 g/mol
Exact Mass385.04
IUPAC Name8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine
SMILESCOC[C@@]12CO[C@@H](C1OC)[C@H](n1c(Br)nc3c(N)ncnc31)O2
InChIInChI=1S/C13H16BrN5O4/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)19-10-6(18-12(19)14)9(15)16-5-17-10/h5,7-8,11H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,11+,13+/m0/s1
InChIKeyFIPRLONJBWTDDY-OTFGLWPESA-N
XLogP0.50
TPSA106.54 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.21
LogP ≤ 50.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine with MolForge

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Related Compounds

9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
[(1R,3R,4S)-3-(6-aminopurin-9-yl)-7-methoxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-methylphosphinic acid
CID 123868370
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
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
[(3aR,4R,6R,6aS)-4-(6-amino-8-bromopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol
CID 92533999
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
CID 58800912
CID 58800912
(2R,3R,4R,5R)-5-(6-amino-8-bromopurin-9-yl)-2-(hydroxymethyl)-4-propoxyoxolan-3-ol
CID 57272137
(2S,3R,4S,5R)-2-(6-amino-8-bromopurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 7166681
(1R,4R,7S)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol
CID 164664901
[(2S,5R)-5-(6-amino-8-bromopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl methyl hydrogen phosphate
CID 153438407
sodium (4aS,7S,7aR)-6-(6-amino-8-bromopurin-9-yl)-2-oxido-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-7-ol
CID 46864240

Frequently Asked Questions

What is the IUPAC name of 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The IUPAC name of 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine (CID 88910056) is 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine.
What is the SMILES notation for 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The canonical SMILES for 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine is COC[C@@]12CO[C@@H](C1OC)[C@H](n1c(Br)nc3c(N)ncnc31)O2.
What is the InChIKey of 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
The InChIKey is FIPRLONJBWTDDY-OTFGLWPESA-N. The full InChI is InChI=1S/C13H16BrN5O4/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)19-10-6(18-12(19)14)9(15)16-5-17-10/h5,7-8,11H,3-4H2,1-2H3,(H2,15,16,17)/t7-,8?,11+,13+/m0/s1.
What are the key properties of 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine?
8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine has a molecular weight of 386.21 g/mol, XLogP of 0.50, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-9-[(1R,3R,4S)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-amine is sourced from PubChem (CID 88910056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).