2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one

C15H21N5O4 — CID 136994944

IUPAC2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
SMILESCCC[C@]12CCO[C@@H](C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C15H21N5O4/c1-3-4-15-5-6-23-9(10(15)22-2)13(24-15)20-7-17-8-11(20)18-14(16)19-12(8)21/h7,9-10,13H,3-6H2,1-2H3,(H3,16,18,19,21)/t9-,10?,13+,15-/m0/s1
InChIKeyVRVGGUKDZRYBFD-NXCOHGABSA-N
MW335.36 g/mol
LogP0.57
Rot. Bonds4

About 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one

2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one (PubChem CID 136994944) has the molecular formula C15H21N5O4 and a molecular weight of 335.36 g/mol. Its IUPAC name is 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
PubChem CID136994944
Molecular FormulaC15H21N5O4
Molecular Weight335.36 g/mol
Exact Mass335.16
IUPAC Name2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
SMILESCCC[C@]12CCO[C@@H](C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2
InChIInChI=1S/C15H21N5O4/c1-3-4-15-5-6-23-9(10(15)22-2)13(24-15)20-7-17-8-11(20)18-14(16)19-12(8)21/h7,9-10,13H,3-6H2,1-2H3,(H3,16,18,19,21)/t9-,10?,13+,15-/m0/s1
InChIKeyVRVGGUKDZRYBFD-NXCOHGABSA-N
XLogP0.57
TPSA117.28 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one with MolForge

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Launch Full Analysis

Related Compounds

[(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,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
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-[(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,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
9-[(5R)-8-methoxy-5-(methoxymethyl)-2,6-dioxabicyclo[3.2.1]octan-7-yl]purin-6-amine
CID 134232043
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)-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
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one?
The IUPAC name of 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) is 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one is CCC[C@]12CCO[C@@H](C1OC)[C@H](n1cnc3c(=O)[nH]c(N)nc31)O2.
What is the InChIKey of 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one?
The InChIKey is VRVGGUKDZRYBFD-NXCOHGABSA-N. The full InChI is InChI=1S/C15H21N5O4/c1-3-4-15-5-6-23-9(10(15)22-2)13(24-15)20-7-17-8-11(20)18-14(16)19-12(8)21/h7,9-10,13H,3-6H2,1-2H3,(H3,16,18,19,21)/t9-,10?,13+,15-/m0/s1.
What are the key properties of 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one?
2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one has a molecular weight of 335.36 g/mol, XLogP of 0.57, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,5S,7R)-8-methoxy-5-propyl-2,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one is sourced from PubChem (CID 136994944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).