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

C18H18F3N5O5 — CID 71388972

IUPAC9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one
SMILESO=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCc2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)9-4-2-1-3-8(9)5-22-14-11-15(25-17(30)24-14)26(7-23-11)16-13(29)12(28)10(6-27)31-16/h1-4,7,10,12-13,16,27-29H,5-6H2,(H2,22,24,25,30)/t10-,12-,13-,16-/m1/s1
InChIKeyNIBXXIMVYHJSOO-XNIJJKJLSA-N
MW441.37 g/mol
LogP0.36
Rot. Bonds5

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

9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one (PubChem CID 71388972) has the molecular formula C18H18F3N5O5 and a molecular weight of 441.37 g/mol. Its IUPAC name is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one.

Molecular Properties

Compound Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one
PubChem CID71388972
Molecular FormulaC18H18F3N5O5
Molecular Weight441.37 g/mol
Exact Mass441.13
IUPAC Name9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one
SMILESO=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCc2ccccc2C(F)(F)F)[nH]1
InChIInChI=1S/C18H18F3N5O5/c19-18(20,21)9-4-2-1-3-8(9)5-22-14-11-15(25-17(30)24-14)26(7-23-11)16-13(29)12(28)10(6-27)31-16/h1-4,7,10,12-13,16,27-29H,5-6H2,(H2,22,24,25,30)/t10-,12-,13-,16-/m1/s1
InChIKeyNIBXXIMVYHJSOO-XNIJJKJLSA-N
XLogP0.36
TPSA145.52 Ų
H-Bond Donors5
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.37
LogP ≤ 50.36
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 109

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Related Compounds

9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purin-2-one
CID 15216863
6-amino-9-[(2R,3S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 59801633
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-fluoro-1H-purin-6-one
CID 137090331
6-(1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalen-2-ylamino)-9-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-2-one
CID 46876693
(2R,3S,4S)-2-(hydroxymethyl)-5-[6-[(2-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
CID 121399428
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(hydroxymethyl)-1H-purin-6-one
CID 135599155
9-[(2R,3S,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(fluoroamino)-1H-purin-6-one
CID 156630904
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(propoxyamino)-2-[2-[2-(trifluoromethyl)phenyl]ethynyl]purin-9-yl]oxolane-3,4-diol
CID 87985059
(2R,3R,4S,5R)-2-[6-[(2-aminophenyl)methylamino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 66754711
9-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-(ethylamino)-1H-purin-6-one
CID 155898515
N-[9-[(2S,4S,5S)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-oxo-1H-purin-2-yl]benzamide
CID 137263780
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methylamino)-1H-purine-2-thione
CID 131848792

Frequently Asked Questions

What is the IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one?
The IUPAC name of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one (CID 71388972) is 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one.
What is the SMILES notation for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one?
The canonical SMILES for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one is O=c1nc2c(ncn2[C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)c(NCc2ccccc2C(F)(F)F)[nH]1.
What is the InChIKey of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one?
The InChIKey is NIBXXIMVYHJSOO-XNIJJKJLSA-N. The full InChI is InChI=1S/C18H18F3N5O5/c19-18(20,21)9-4-2-1-3-8(9)5-22-14-11-15(25-17(30)24-14)26(7-23-11)16-13(29)12(28)10(6-27)31-16/h1-4,7,10,12-13,16,27-29H,5-6H2,(H2,22,24,25,30)/t10-,12-,13-,16-/m1/s1.
What are the key properties of 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one?
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one has a molecular weight of 441.37 g/mol, XLogP of 0.36, 5 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-[[2-(trifluoromethyl)phenyl]methylamino]-1H-purin-2-one is sourced from PubChem (CID 71388972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).