2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one

C11H12F3N5O5 — CID 136967723

IUPAC2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@]2(C(F)(F)F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H12F3N5O5/c12-11(13,14)10(6(22)5(21)3(1-20)24-10)19-2-16-4-7(19)17-9(15)18-8(4)23/h2-3,5-6,20-22H,1H2,(H3,15,17,18,23)/t3-,5-,6-,10+/m1/s1
InChIKeyBUGGKMDZQDGHDB-VITAEQTISA-N
MW351.24 g/mol
LogP-1.97
Rot. Bonds2

About 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one (PubChem CID 136967723) has the molecular formula C11H12F3N5O5 and a molecular weight of 351.24 g/mol. Its IUPAC name is 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
PubChem CID136967723
Molecular FormulaC11H12F3N5O5
Molecular Weight351.24 g/mol
Exact Mass351.08
IUPAC Name2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one
SMILESNc1nc2c(ncn2[C@]2(C(F)(F)F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIInChI=1S/C11H12F3N5O5/c12-11(13,14)10(6(22)5(21)3(1-20)24-10)19-2-16-4-7(19)17-9(15)18-8(4)23/h2-3,5-6,20-22H,1H2,(H3,15,17,18,23)/t3-,5-,6-,10+/m1/s1
InChIKeyBUGGKMDZQDGHDB-VITAEQTISA-N
XLogP-1.97
TPSA159.51 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.24
LogP ≤ 5-1.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-methylsilyloxolan-2-yl]-1H-purin-6-one
CID 151969304
2-amino-9-[(1R,3R,4R,5R)-4-hydroxy-3-(hydroxymethyl)-2,6-dioxabicyclo[3.2.0]heptan-1-yl]-1H-purin-6-one
CID 136811217
2-amino-9-[(2R,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2S,3R,4S,5R)-4-dihydroxyphosphinothioyloxy-2-fluoro-3-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175706701
CID 136701926
CID 136701926
2-amino-9-[3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135616173
2-amino-9-[(3S,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135625251
2-amino-9-[(2S,3S,4R,5R)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 135418169
2-amino-9-[(2R,3R,4S,5S)-3-hydroxy-4,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 136928994
2-amino-9-[(2R,3S,5S)-3-hydroxy-5-(hydroxymethyl)-4-methyloxolan-2-yl]-1H-purin-6-one
CID 137067944
2-amino-9-[3-(18F)fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one;methane
CID 158119606
2-amino-9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-selanyloxolan-2-yl]-1H-purin-6-one
CID 158379218

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one (CID 136967723) is 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one is Nc1nc2c(ncn2[C@]2(C(F)(F)F)O[C@H](CO)[C@@H](O)[C@H]2O)c(=O)[nH]1.
What is the InChIKey of 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
The InChIKey is BUGGKMDZQDGHDB-VITAEQTISA-N. The full InChI is InChI=1S/C11H12F3N5O5/c12-11(13,14)10(6(22)5(21)3(1-20)24-10)19-2-16-4-7(19)17-9(15)18-8(4)23/h2-3,5-6,20-22H,1H2,(H3,15,17,18,23)/t3-,5-,6-,10+/m1/s1.
What are the key properties of 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one has a molecular weight of 351.24 g/mol, XLogP of -1.97, 2 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2S,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)-2-(trifluoromethyl)oxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 136967723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).