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

C12H15N5O4 — CID 136608601

IUPAC2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESC[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H15N5O4/c1-5-7-10(21-12(5,2-18)3-20-7)17-4-14-6-8(17)15-11(13)16-9(6)19/h4-5,7,10,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,7?,10-,12+/m1/s1
InChIKeyQKSTXFNLEBSZMZ-DLFCTEGLSA-N
MW293.28 g/mol
LogP-1.00
Rot. Bonds2

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

2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one (PubChem CID 136608601) has the molecular formula C12H15N5O4 and a molecular weight of 293.28 g/mol. Its IUPAC name is 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
PubChem CID136608601
Molecular FormulaC12H15N5O4
Molecular Weight293.28 g/mol
Exact Mass293.11
IUPAC Name2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
SMILESC[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C12H15N5O4/c1-5-7-10(21-12(5,2-18)3-20-7)17-4-14-6-8(17)15-11(13)16-9(6)19/h4-5,7,10,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,7?,10-,12+/m1/s1
InChIKeyQKSTXFNLEBSZMZ-DLFCTEGLSA-N
XLogP-1.00
TPSA128.28 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.28
LogP ≤ 5-1.00
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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

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Related Compounds

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-[(1S,3R)-7-methoxy-1-(methoxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one
CID 154009361
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
2-amino-9-[8-hydroxy-5-(hydroxymethyl)-3,6-dioxabicyclo[3.2.1]octan-7-yl]-1H-purin-6-one
CID 135623857
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,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
[[(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
[[(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
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
9-[(3aR,6R,6aR)-6-(hydroxymethyl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137199701
2-amino-9-[(2R,3R,4S,5R)-5-(aminomethyl)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-1H-purin-6-one
CID 137271328
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The IUPAC name of 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) is 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is C[C@@H]1C2OC[C@]1(CO)O[C@H]2n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
The InChIKey is QKSTXFNLEBSZMZ-DLFCTEGLSA-N. The full InChI is InChI=1S/C12H15N5O4/c1-5-7-10(21-12(5,2-18)3-20-7)17-4-14-6-8(17)15-11(13)16-9(6)19/h4-5,7,10,18H,2-3H2,1H3,(H3,13,15,16,19)/t5-,7?,10-,12+/m1/s1.
What are the key properties of 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one?
2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one has a molecular weight of 293.28 g/mol, XLogP of -1.00, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(1S,3R,7R)-1-(hydroxymethyl)-7-methyl-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-1H-purin-6-one is sourced from PubChem (CID 136608601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).