(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol

C10H11FN4O2S — CID 54400741

IUPAC(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol
SMILESOC[C@H]1S[C@@H](n2cnc3cncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C10H11FN4O2S/c11-7-8(17)6(2-16)18-10(7)15-4-14-5-1-12-3-13-9(5)15/h1,3-4,6-8,10,16-17H,2H2/t6-,7+,8-,10-/m1/s1
InChIKeyVNGHQEIJKGMIPH-IBCQBUCCSA-N
MW270.29 g/mol
LogP0.13
Rot. Bonds2

About (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol

(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol (PubChem CID 54400741) has the molecular formula C10H11FN4O2S and a molecular weight of 270.29 g/mol. Its IUPAC name is (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol.

Molecular Properties

Compound Name(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol
PubChem CID54400741
Molecular FormulaC10H11FN4O2S
Molecular Weight270.29 g/mol
Exact Mass270.06
IUPAC Name(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol
SMILESOC[C@H]1S[C@@H](n2cnc3cncnc32)[C@@H](F)[C@@H]1O
InChIInChI=1S/C10H11FN4O2S/c11-7-8(17)6(2-16)18-10(7)15-4-14-5-1-12-3-13-9(5)15/h1,3-4,6-8,10,16-17H,2H2/t6-,7+,8-,10-/m1/s1
InChIKeyVNGHQEIJKGMIPH-IBCQBUCCSA-N
XLogP0.13
TPSA84.06 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.29
LogP ≤ 50.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-yloxolan-3-ol
CID 56980111
(2S,3R,4R,5R)-2-(hydroxymethyl)-5-purin-9-yloxolane-3,4-diol
CID 676112
(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
CID 57124457
[(2S,4S)-2-purin-9-yl-1,3-dioxolan-4-yl]methanol
CID 70292310
2-purin-9-ylcyclohexan-1-ol
CID 517723
(3S,4R,5R)-3,4-dihydroxy-5-purin-9-yloxolan-2-one
CID 16737831
[(2S,3R,4R,5R)-4-fluoro-3-methyl-5-purin-9-yloxolan-2-yl]methanamine
CID 158052608
4-amino-1-[(2R,3S,4S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 145072904
4-amino-1-[(2S,3R,4S,5S)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]pyrimidin-2-one
CID 57240138
ethane-1,2-diol;purin-9-amine
CID 174612658
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
CID 156787179
4-amino-1-[(2R,3R,4S,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)thiolan-2-yl]-5-methylpyrimidin-2-one
CID 175677677

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol?
The IUPAC name of (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol (CID 54400741) is (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol.
What is the SMILES notation for (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol?
The canonical SMILES for (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol is OC[C@H]1S[C@@H](n2cnc3cncnc32)[C@@H](F)[C@@H]1O.
What is the InChIKey of (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol?
The InChIKey is VNGHQEIJKGMIPH-IBCQBUCCSA-N. The full InChI is InChI=1S/C10H11FN4O2S/c11-7-8(17)6(2-16)18-10(7)15-4-14-5-1-12-3-13-9(5)15/h1,3-4,6-8,10,16-17H,2H2/t6-,7+,8-,10-/m1/s1.
What are the key properties of (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol?
(2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol has a molecular weight of 270.29 g/mol, XLogP of 0.13, 2 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4S,5R)-4-fluoro-2-(hydroxymethyl)-5-purin-9-ylthiolan-3-ol is sourced from PubChem (CID 54400741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).