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

C17H26N6O5 — CID 164937798

IUPAC2-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
SMILESCC(C)OC[C@]12CNO[C@@H](C1OC(C)C)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C17H26N6O5/c1-8(2)25-6-17-5-20-28-11(12(17)26-9(3)4)15(27-17)23-7-19-10-13(23)21-16(18)22-14(10)24/h7-9,11-12,15,20H,5-6H2,1-4H3,(H3,18,21,22,24)/t11-,12?,15+,17+/m0/s1
InChIKeyIVCDOTBAFAGTDM-FCWYCJQNSA-N
MW394.43 g/mol
LogP0.09
Rot. Bonds6

About 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

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 (PubChem CID 164937798) has the molecular formula C17H26N6O5 and a molecular weight of 394.43 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-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
PubChem CID164937798
Molecular FormulaC17H26N6O5
Molecular Weight394.43 g/mol
Exact Mass394.20
IUPAC Name2-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
SMILESCC(C)OC[C@]12CNO[C@@H](C1OC(C)C)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C17H26N6O5/c1-8(2)25-6-17-5-20-28-11(12(17)26-9(3)4)15(27-17)23-7-19-10-13(23)21-16(18)22-14(10)24/h7-9,11-12,15,20H,5-6H2,1-4H3,(H3,18,21,22,24)/t11-,12?,15+,17+/m0/s1
InChIKeyIVCDOTBAFAGTDM-FCWYCJQNSA-N
XLogP0.09
TPSA138.54 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 50.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 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 with MolForge

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Related Compounds

2-amino-9-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
2-amino-9-[(2S,5S)-3-hydroxy-4-propan-2-yloxy-5-(propan-2-yloxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 174258871
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,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 136608601
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-[7-hydroxy-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 135752493
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
[(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-[(2R,4S,5R)-5-ethyl-4-methyl-3-trimethylsilyloxyoxolan-2-yl]-1H-purin-6-one
CID 136608592
[[(1R,3R,4R,6R,7S)-3-(2-amino-6-oxo-1H-purin-9-yl)-7-hydroxy-6-methyl-2,5-dioxabicyclo[2.2.1]heptan-1-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
CID 136594346

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)OC[C@]12CNO[C@@H](C1OC(C)C)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of 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?
The InChIKey is IVCDOTBAFAGTDM-FCWYCJQNSA-N. The full InChI is InChI=1S/C17H26N6O5/c1-8(2)25-6-17-5-20-28-11(12(17)26-9(3)4)15(27-17)23-7-19-10-13(23)21-16(18)22-14(10)24/h7-9,11-12,15,20H,5-6H2,1-4H3,(H3,18,21,22,24)/t11-,12?,15+,17+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 394.43 g/mol, XLogP of 0.09, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164937798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).