2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one

C11H14FN5O3 — CID 165069424

IUPAC2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C11H14FN5O3/c1-4-5(2-18)20-10(6(4)12)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,2H2,1H3,(H3,13,15,16,19)/t4-,5-,6-,10-/m1/s1/i2D2
InChIKeyBDADVHZOSOOPIB-FYYNJEKLSA-N
MW285.28 g/mol
LogP-0.43
Rot. Bonds2

About 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one

2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one (PubChem CID 165069424) has the molecular formula C11H14FN5O3 and a molecular weight of 285.28 g/mol. Its IUPAC name is 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one.

Molecular Properties

Compound Name2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
PubChem CID165069424
Molecular FormulaC11H14FN5O3
Molecular Weight285.28 g/mol
Exact Mass285.12
IUPAC Name2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one
SMILES[2H]C([2H])(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1C
InChIInChI=1S/C11H14FN5O3/c1-4-5(2-18)20-10(6(4)12)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,2H2,1H3,(H3,13,15,16,19)/t4-,5-,6-,10-/m1/s1/i2D2
InChIKeyBDADVHZOSOOPIB-FYYNJEKLSA-N
XLogP-0.43
TPSA119.05 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.28
LogP ≤ 5-0.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

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,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,3R,4R)-3-hydroxy-4-(hydroxymethyl)oxetan-2-yl]-1H-purin-6-one
CID 135797824
2-amino-9-[(2R,3R,4R,5R)-5-[2-[dimethyl(methylidene)-λ5-phosphanyl]ethyl]-3-fluoro-4-hydroxyoxolan-2-yl]-1H-purin-6-one
CID 136643135
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
9-[(3aR,4R,6R,6aR)-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-2-amino-1H-purin-6-one
CID 137128754
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,4R,5R)-5-(hydrazinylmethyl)-3,4-dihydroxyoxolan-2-yl]-1H-purin-6-one
CID 136663933
2-amino-9-[(2S,3S,4S,5R)-3-azido-4-fluoro-5-(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 175676719

Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one?
The IUPAC name of 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one (CID 165069424) is 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one.
What is the SMILES notation for 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one?
The canonical SMILES for 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one is [2H]C([2H])(O)[C@H]1O[C@@H](n2cnc3c(=O)[nH]c(N)nc32)[C@H](F)[C@@H]1C.
What is the InChIKey of 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one?
The InChIKey is BDADVHZOSOOPIB-FYYNJEKLSA-N. The full InChI is InChI=1S/C11H14FN5O3/c1-4-5(2-18)20-10(6(4)12)17-3-14-7-8(17)15-11(13)16-9(7)19/h3-6,10,18H,2H2,1H3,(H3,13,15,16,19)/t4-,5-,6-,10-/m1/s1/i2D2.
What are the key properties of 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one?
2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one has a molecular weight of 285.28 g/mol, XLogP of -0.43, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[(2R,3R,4R,5S)-5-[dideuterio(hydroxy)methyl]-3-fluoro-4-methyloxolan-2-yl]-1H-purin-6-one is sourced from PubChem (CID 165069424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).