(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol

C14H19FN6O3 — CID 134165909

IUPAC(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESC[C@]1(CO)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H19FN6O3/c1-14(4-22)9(23)7(15)12(24-14)21-5-17-8-10(18-6-2-3-6)19-13(16)20-11(8)21/h5-7,9,12,22-23H,2-4H2,1H3,(H3,16,18,19,20)/t7-,9+,12-,14-/m1/s1
InChIKeyOSTHBMKXWQFDIO-MEUNMDNISA-N
MW338.34 g/mol
LogP-0.04
Rot. Bonds4

About (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol (PubChem CID 134165909) has the molecular formula C14H19FN6O3 and a molecular weight of 338.34 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
PubChem CID134165909
Molecular FormulaC14H19FN6O3
Molecular Weight338.34 g/mol
Exact Mass338.15
IUPAC Name(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
SMILESC[C@]1(CO)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@H](F)[C@@H]1O
InChIInChI=1S/C14H19FN6O3/c1-14(4-22)9(23)7(15)12(24-14)21-5-17-8-10(18-6-2-3-6)19-13(16)20-11(8)21/h5-7,9,12,22-23H,2-4H2,1H3,(H3,16,18,19,20)/t7-,9+,12-,14-/m1/s1
InChIKeyOSTHBMKXWQFDIO-MEUNMDNISA-N
XLogP-0.04
TPSA131.34 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.34
LogP ≤ 5-0.04
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

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Related Compounds

(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-chloro-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165879
(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-3-hydroxy-2-methyloxolan-2-yl]methoxy-oxo-phenoxyphosphanium
CID 137482486
(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
CID 57124457
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(1S,2R,3R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 102392372
(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol (CID 134165909) is (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol is C[C@]1(CO)O[C@@H](n2cnc3c(NC4CC4)nc(N)nc32)[C@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
The InChIKey is OSTHBMKXWQFDIO-MEUNMDNISA-N. The full InChI is InChI=1S/C14H19FN6O3/c1-14(4-22)9(23)7(15)12(24-14)21-5-17-8-10(18-6-2-3-6)19-13(16)20-11(8)21/h5-7,9,12,22-23H,2-4H2,1H3,(H3,16,18,19,20)/t7-,9+,12-,14-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol has a molecular weight of 338.34 g/mol, XLogP of -0.04, 4 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-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol is sourced from PubChem (CID 134165909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).