(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H17FN6O3 — CID 71761492

IUPAC(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C12H17FN6O3/c1-2-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(14)17-11(15)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H4,14,15,17,18)/t5-,7+,10-,12-/m1/s1
InChIKeyJCMWEZQAVFRGFX-OEBFKYMWSA-N
MW312.31 g/mol
LogP-0.64
Rot. Bonds3

About (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 71761492) has the molecular formula C12H17FN6O3 and a molecular weight of 312.31 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID71761492
Molecular FormulaC12H17FN6O3
Molecular Weight312.31 g/mol
Exact Mass312.13
IUPAC Name(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCC[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C12H17FN6O3/c1-2-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(14)17-11(15)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H4,14,15,17,18)/t5-,7+,10-,12-/m1/s1
InChIKeyJCMWEZQAVFRGFX-OEBFKYMWSA-N
XLogP-0.64
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.31
LogP ≤ 5-0.64
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
(2R,3R,4R,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165851
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
2-amino-9-[(2R,3S,4R)-3-fluoro-4-hydroxy-5,5-bis(hydroxymethyl)oxolan-2-yl]-1H-purin-6-one
CID 135509825
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
(3R,4S,5R)-2-(2,6-diaminopurin-9-yl)-5-ethyloxolane-3,4-diol
CID 134240596
(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethenyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-2-ethynyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile;(2R,3R,4R,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol;9-[(2R,3R,4R,5R)-5-ethenyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-5-ethyl-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-methyl-1H-purin-6-one;9-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-5-methyloxolan-2-yl]-2-methyl-1H-purin-6-one
CID 158053353
[(2S,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluorooxolan-2-yl]methanol
CID 57008167
(2R,3S,4R,5R)-2-azido-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)oxolane-3,4-diol
CID 23519643
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 71761492) is (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CC[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is JCMWEZQAVFRGFX-OEBFKYMWSA-N. The full InChI is InChI=1S/C12H17FN6O3/c1-2-12(3-20)7(21)5(13)10(22-12)19-4-16-6-8(14)17-11(15)18-9(6)19/h4-5,7,10,20-21H,2-3H2,1H3,(H4,14,15,17,18)/t5-,7+,10-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 312.31 g/mol, XLogP of -0.64, 3 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 71761492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).