(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

C11H12FN7O3 — CID 175677766

IUPAC(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN7O3/c12-4-6(21)11(1-13,2-20)22-9(4)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-4,6,9,20-21H,2H2,(H4,14,15,17,18)/t4-,6-,9+,11+/m0/s1
InChIKeyODHOIORPPFPFDO-RYNVUYHKSA-N
MW309.26 g/mol
LogP-1.53
Rot. Bonds2

About (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile

(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (PubChem CID 175677766) has the molecular formula C11H12FN7O3 and a molecular weight of 309.26 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
PubChem CID175677766
Molecular FormulaC11H12FN7O3
Molecular Weight309.26 g/mol
Exact Mass309.10
IUPAC Name(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
SMILESN#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C11H12FN7O3/c12-4-6(21)11(1-13,2-20)22-9(4)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-4,6,9,20-21H,2H2,(H4,14,15,17,18)/t4-,6-,9+,11+/m0/s1
InChIKeyODHOIORPPFPFDO-RYNVUYHKSA-N
XLogP-1.53
TPSA169.12 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.26
LogP ≤ 5-1.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-2-ethyl-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 71761492
(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-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,3S,4S,5R)-5-(6-aminopurin-9-yl)-3-hydroxy-2-(hydroxymethyl)-4-methyloxolane-2-carbonitrile
CID 58013914
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
(2R,3S,4R,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethynyl-2-(hydroxymethyl)oxolane-3,4-diol
CID 142617659
5-(4-amino-2,5-difluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile
CID 25051462
2-(2,6-diaminopurin-9-yl)-5-(hydroxymethyl)oxolan-3-ol
CID 13160027
(2S,3S,4R,5R)-5-(2,6-diaminopurin-9-yl)-2,4-difluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 134249551
[(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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The IUPAC name of (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile (CID 175677766) is (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile.
What is the SMILES notation for (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The canonical SMILES for (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is N#C[C@]1(CO)O[C@@H](n2cnc3c(N)nc(N)nc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
The InChIKey is ODHOIORPPFPFDO-RYNVUYHKSA-N. The full InChI is InChI=1S/C11H12FN7O3/c12-4-6(21)11(1-13,2-20)22-9(4)19-3-16-5-7(14)17-10(15)18-8(5)19/h3-4,6,9,20-21H,2H2,(H4,14,15,17,18)/t4-,6-,9+,11+/m0/s1.
What are the key properties of (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile?
(2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile has a molecular weight of 309.26 g/mol, XLogP of -1.53, 2 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-3-hydroxy-2-(hydroxymethyl)oxolane-2-carbonitrile is sourced from PubChem (CID 175677766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).