(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

C12H15F2N5O3 — CID 67910456

IUPAC(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H15F2N5O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3/t5-,6+,8-,11-/m1/s1
InChIKeyDNLVIQDBQZDUEM-WCGPTHBMSA-N
MW315.28 g/mol
LogP-0.38
Rot. Bonds3

About (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol

(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 67910456) has the molecular formula C12H15F2N5O3 and a molecular weight of 315.28 g/mol. Its IUPAC name is (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
PubChem CID67910456
Molecular FormulaC12H15F2N5O3
Molecular Weight315.28 g/mol
Exact Mass315.11
IUPAC Name(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
SMILESCN(C)c1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F
InChIInChI=1S/C12H15F2N5O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3/t5-,6+,8-,11-/m1/s1
InChIKeyDNLVIQDBQZDUEM-WCGPTHBMSA-N
XLogP-0.38
TPSA96.53 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.28
LogP ≤ 5-0.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol with MolForge

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Related Compounds

(2R,3R,4S,5R)-5-[2-amino-6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 134165870
(2R,3S,4S,5R)-5-[6-(dimethylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 144683634
2-[6-(dimethylamino)-2-methylpurin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 162889192
(2R,3R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 14853623
(2R,3R,4S,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 137482466
(2R,4S,5R)-5-(6-amino-2-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 59503907
(2R,4S,5R)-5-(6-amino-2-fluoropurin-9-yl)-2-ethyl-4-fluorooxolan-3-ol
CID 58192994
(2R,3R,4R,5R)-5-(2-amino-6-methylpurin-9-yl)-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 10379075
2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 154716223
(2R,3R,4R,5S)-2-(6-amino-2-fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 46936980
(2R,3R,4S,5R)-2-(6-amino-2-(18F)fluoropurin-9-yl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 11150286
(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,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol (CID 67910456) is (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is CN(C)c1nc(F)nc2c1ncn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@H]1F.
What is the InChIKey of (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is DNLVIQDBQZDUEM-WCGPTHBMSA-N. The full InChI is InChI=1S/C12H15F2N5O3/c1-18(2)9-7-10(17-12(14)16-9)19(4-15-7)11-6(13)8(21)5(3-20)22-11/h4-6,8,11,20-21H,3H2,1-2H3/t5-,6+,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol?
(2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 315.28 g/mol, XLogP of -0.38, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-5-[6-(dimethylamino)-2-fluoropurin-9-yl]-4-fluoro-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 67910456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).