2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

C13H17N5O5 — CID 154009361

IUPAC2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESCOC[C@]12COC(C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C13H17N5O5/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1
InChIKeyWWIXEMKFRPHKLD-OQJZRBJLSA-N
MW323.31 g/mol
LogP-0.97
Rot. Bonds4

About 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one

2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 154009361) has the molecular formula C13H17N5O5 and a molecular weight of 323.31 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID154009361
Molecular FormulaC13H17N5O5
Molecular Weight323.31 g/mol
Exact Mass323.12
IUPAC Name2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESCOC[C@]12COC(C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C13H17N5O5/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1
InChIKeyWWIXEMKFRPHKLD-OQJZRBJLSA-N
XLogP-0.97
TPSA126.51 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 5-0.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Analyze 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

2-amino-9-[(5R,7R)-8-methoxy-5-(methoxymethyl)-3-methyl-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 162781908
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
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
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,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
2-amino-9-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[(1R)-1-(2,2-dimethylbutyl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 146619185
[[(1R,3R,4S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-oxidophosphoryl] phosphate
CID 162426572
[[(1R,3R)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 137043082
[(5S,7R)-7-(2-amino-6-oxo-1H-purin-9-yl)-5-ethyl-2,6-dioxabicyclo[3.2.1]octan-8-yl] dihydrogen phosphate
CID 174007229
2-amino-9-[(1S,7R,8R)-5-ethyl-8-[hydroxy(methoxy)phosphinothioyl]oxy-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 163525773
2-amino-9-[(1S,5R,7R)-8-propan-2-yloxy-5-(propan-2-yloxymethyl)-2,6-dioxa-3-azabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 164937798

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (CID 154009361) is 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is COC[C@]12COC(C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The InChIKey is WWIXEMKFRPHKLD-OQJZRBJLSA-N. The full InChI is InChI=1S/C13H17N5O5/c1-20-3-13-4-22-7(8(13)21-2)11(23-13)18-5-15-6-9(18)16-12(14)17-10(6)19/h5,7-8,11H,3-4H2,1-2H3,(H3,14,16,17,19)/t7?,8?,11-,13+/m1/s1.
What are the key properties of 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one has a molecular weight of 323.31 g/mol, XLogP of -0.97, 4 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 154009361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).