(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C11H14FN5O3 — CID 59503907

IUPAC(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3F)c2n1
InChIInChI=1S/C11H14FN5O3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(19)5(2-18)20-11/h3,5-6,8,11,18-19H,2H2,1H3,(H2,13,15,16)/t5-,6+,8?,11-/m1/s1
InChIKeyDRCJXEKUVCUJJF-RWXTXFCJSA-N
MW283.26 g/mol
LogP-0.69
Rot. Bonds2

About (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 59503907) has the molecular formula C11H14FN5O3 and a molecular weight of 283.26 g/mol. Its IUPAC name is (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID59503907
Molecular FormulaC11H14FN5O3
Molecular Weight283.26 g/mol
Exact Mass283.11
IUPAC Name(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3F)c2n1
InChIInChI=1S/C11H14FN5O3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(19)5(2-18)20-11/h3,5-6,8,11,18-19H,2H2,1H3,(H2,13,15,16)/t5-,6+,8?,11-/m1/s1
InChIKeyDRCJXEKUVCUJJF-RWXTXFCJSA-N
XLogP-0.69
TPSA119.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.26
LogP ≤ 5-0.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol;hydrate
CID 163209763
(2R,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 56973707
(2R,3R,4S,5R)-2-(6-amino-2-methylpurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol;phosphoric acid
CID 172852038
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
(2R,3S,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-azido-2-(hydroxymethyl)oxolan-3-ol
CID 14769087
(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
(3R,4R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 166711753
[(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methyl (2R,3R)-2-amino-3-methylpentanoate
CID 170271574
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
(3S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 171699513

Frequently Asked Questions

What is the IUPAC name of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 59503907) is (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is Cc1nc(N)c2ncn([C@@H]3O[C@H](CO)C(O)[C@@H]3F)c2n1.
What is the InChIKey of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DRCJXEKUVCUJJF-RWXTXFCJSA-N. The full InChI is InChI=1S/C11H14FN5O3/c1-4-15-9(13)7-10(16-4)17(3-14-7)11-6(12)8(19)5(2-18)20-11/h3,5-6,8,11,18-19H,2H2,1H3,(H2,13,15,16)/t5-,6+,8?,11-/m1/s1.
What are the key properties of (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 283.26 g/mol, XLogP of -0.69, 2 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 59503907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).