(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C13H17FN6O3 — CID 175978303

IUPAC(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc(-c2cnc(N)nc2N)c1
InChIInChI=1S/C13H17FN6O3/c1-13(14)9(22)8(4-21)23-11(13)20-3-7(18-5-20)6-2-17-12(16)19-10(6)15/h2-3,5,8-9,11,21-22H,4H2,1H3,(H4,15,16,17,19)/t8-,9-,11-,13-/m1/s1
InChIKeyNXHATAWUMLJIPH-RUSTZOOPSA-N
MW324.32 g/mol
LogP-0.52
Rot. Bonds3

About (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 175978303) has the molecular formula C13H17FN6O3 and a molecular weight of 324.32 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID175978303
Molecular FormulaC13H17FN6O3
Molecular Weight324.32 g/mol
Exact Mass324.13
IUPAC Name(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc(-c2cnc(N)nc2N)c1
InChIInChI=1S/C13H17FN6O3/c1-13(14)9(22)8(4-21)23-11(13)20-3-7(18-5-20)6-2-17-12(16)19-10(6)15/h2-3,5,8-9,11,21-22H,4H2,1H3,(H4,15,16,17,19)/t8-,9-,11-,13-/m1/s1
InChIKeyNXHATAWUMLJIPH-RUSTZOOPSA-N
XLogP-0.52
TPSA145.33 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500324.32
LogP ≤ 5-0.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol with MolForge

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Related Compounds

5-[4-(4-aminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 175978301
(2R,3R,4R,5R)-5-[4-(4-aminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 175978304
(2R,3R,5R)-5-(2,6-diaminopurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90799611
(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
(2S,3R,5R)-5-[4-(4-amino-2-methoxypyrimidin-5-yl)imidazol-1-yl]-2-fluoro-2-(hydroxymethyl)oxolane-3,4-diol
CID 177083788
(2R,3S,5R)-5-(2-amino-6-ethoxypurin-9-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 118391681
5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 73009197
(2R,3S,5R)-5-[4-(4-aminopyrimidin-5-yl)imidazol-1-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 102307356
4-amino-1-[(3S,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
CID 58855695
(2R,3S,4R,5R)-4-amino-5-(2,6-diaminopurin-9-yl)-2-(hydroxymethyl)-4-methyloxolan-3-ol
CID 90445147

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 175978303) is (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cnc(-c2cnc(N)nc2N)c1.
What is the InChIKey of (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is NXHATAWUMLJIPH-RUSTZOOPSA-N. The full InChI is InChI=1S/C13H17FN6O3/c1-13(14)9(22)8(4-21)23-11(13)20-3-7(18-5-20)6-2-17-12(16)19-10(6)15/h2-3,5,8-9,11,21-22H,4H2,1H3,(H4,15,16,17,19)/t8-,9-,11-,13-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 324.32 g/mol, XLogP of -0.52, 3 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-[4-(2,4-diaminopyrimidin-5-yl)imidazol-1-yl]-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 175978303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).