(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C11H14F2N6O3 — CID 134249551

IUPAC(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@]1(F)[C@H](n2cnc3c(N)nc(N)nc32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C11H14F2N6O3/c1-10(12)7(21)11(13,2-20)22-8(10)19-3-16-4-5(14)17-9(15)18-6(4)19/h3,7-8,20-21H,2H2,1H3,(H4,14,15,17,18)/t7-,8+,10+,11+/m0/s1
InChIKeyUEWYPPNDMIPTIN-SCVMZPAESA-N
MW316.27 g/mol
LogP-0.73
Rot. Bonds2

About (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 134249551) has the molecular formula C11H14F2N6O3 and a molecular weight of 316.27 g/mol. Its IUPAC name is (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID134249551
Molecular FormulaC11H14F2N6O3
Molecular Weight316.27 g/mol
Exact Mass316.11
IUPAC Name(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@]1(F)[C@H](n2cnc3c(N)nc(N)nc32)O[C@](F)(CO)[C@H]1O
InChIInChI=1S/C11H14F2N6O3/c1-10(12)7(21)11(13,2-20)22-8(10)19-3-16-4-5(14)17-9(15)18-6(4)19/h3,7-8,20-21H,2H2,1H3,(H4,14,15,17,18)/t7-,8+,10+,11+/m0/s1
InChIKeyUEWYPPNDMIPTIN-SCVMZPAESA-N
XLogP-0.73
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.27
LogP ≤ 5-0.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(2S,3S,4R,5R)-5-[2-amino-6-[[(4-methoxyphenyl)-diphenylmethyl]amino]purin-9-yl]-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249624
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147
[(2S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-2-yl]methanol
CID 66696300
(2S,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-methyloxolane-2,3-diol
CID 90352589
(2R,3R,4R,5R)-2-[[tert-butyl(dimethyl)silyl]oxymethyl]-5-(2,6-diaminopurin-9-yl)-4-fluoro-4-methyloxolan-3-ol
CID 71014039
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
2-[(2S,4R,5R)-5-(2-amino-6-pyrrolidin-1-ylpurin-9-yl)-2,4-difluoro-3-(hydroxymethyl)-4-methyloxolan-2-yl]ethanol
CID 134176318
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 175677766
(2R,3R,4R,5S)-5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 126970527
(3R,4R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 58460922
5-(2-amino-6-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 20846061

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 134249551) is (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@]1(F)[C@H](n2cnc3c(N)nc(N)nc32)O[C@](F)(CO)[C@H]1O.
What is the InChIKey of (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is UEWYPPNDMIPTIN-SCVMZPAESA-N. The full InChI is InChI=1S/C11H14F2N6O3/c1-10(12)7(21)11(13,2-20)22-8(10)19-3-16-4-5(14)17-9(15)18-6(4)19/h3,7-8,20-21H,2H2,1H3,(H4,14,15,17,18)/t7-,8+,10+,11+/m0/s1.
What are the key properties of (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 316.27 g/mol, XLogP of -0.73, 2 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 134249551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).