(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol

C13H17FN6O2S — CID 57124457

IUPAC(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
SMILESNc1nc(NC2CC2)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@H]3F)c2n1
InChIInChI=1S/C13H17FN6O2S/c14-7-9(22)6(3-21)23-12(7)20-4-16-8-10(17-5-1-2-5)18-13(15)19-11(8)20/h4-7,9,12,21-22H,1-3H2,(H3,15,17,18,19)/t6-,7+,9+,12-/m0/s1
InChIKeyKOVOEFRDAAICKR-ZYGGXJFFSA-N
MW340.38 g/mol
LogP0.29
Rot. Bonds4

About (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol

(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol (PubChem CID 57124457) has the molecular formula C13H17FN6O2S and a molecular weight of 340.38 g/mol. Its IUPAC name is (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
PubChem CID57124457
Molecular FormulaC13H17FN6O2S
Molecular Weight340.38 g/mol
Exact Mass340.11
IUPAC Name(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol
SMILESNc1nc(NC2CC2)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@H]3F)c2n1
InChIInChI=1S/C13H17FN6O2S/c14-7-9(22)6(3-21)23-12(7)20-4-16-8-10(17-5-1-2-5)18-13(15)19-11(8)20/h4-7,9,12,21-22H,1-3H2,(H3,15,17,18,19)/t6-,7+,9+,12-/m0/s1
InChIKeyKOVOEFRDAAICKR-ZYGGXJFFSA-N
XLogP0.29
TPSA122.11 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.38
LogP ≤ 50.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol with MolForge

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Related Compounds

(4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-2-(hydroxymethyl)cyclopentan-1-ol
CID 54532575
[(3S)-3-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopentyl]methanol
CID 156801983
(2R,3R,4R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)-2-methyloxolan-3-ol
CID 134165909
(3R,4S,5R)-2-[2-amino-6-(cyclopentylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 46874172
(2R,3R,4S,5R)-2-[2-amino-6-(cycloheptylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 10571693
(2S,3S,4S,5S)-2-(2-amino-6-chloropurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 57062723
[(1S,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol;hydrate;dihydrobromide
CID 67082550
(1S,2R,3R,5R)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-(hydroxymethyl)-1-methylcyclopentane-1,2-diol
CID 102392372
[(2R,4R)-4-[2-amino-6-(cyclopropylamino)purin-9-yl]-6-oxabicyclo[3.1.0]hexan-2-yl]methanol
CID 170455114
[(2S,5R)-5-[2-amino-6-(cyclohexylamino)purin-9-yl]oxolan-2-yl]methanol
CID 56967848
2-(2-amino-6-methoxypurin-9-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 18968724
[(1R,4S)-4-[2-amino-6-(cyclooctylamino)purin-9-yl]cyclopent-2-en-1-yl]methanol
CID 18646157

Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol?
The IUPAC name of (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol (CID 57124457) is (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol.
What is the SMILES notation for (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol?
The canonical SMILES for (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol is Nc1nc(NC2CC2)c2ncn([C@H]3S[C@@H](CO)[C@@H](O)[C@H]3F)c2n1.
What is the InChIKey of (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol?
The InChIKey is KOVOEFRDAAICKR-ZYGGXJFFSA-N. The full InChI is InChI=1S/C13H17FN6O2S/c14-7-9(22)6(3-21)23-12(7)20-4-16-8-10(17-5-1-2-5)18-13(15)19-11(8)20/h4-7,9,12,21-22H,1-3H2,(H3,15,17,18,19)/t6-,7+,9+,12-/m0/s1.
What are the key properties of (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol?
(2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol has a molecular weight of 340.38 g/mol, XLogP of 0.29, 4 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5S)-5-[2-amino-6-(cyclopropylamino)purin-9-yl]-4-fluoro-2-(hydroxymethyl)thiolan-3-ol is sourced from PubChem (CID 57124457), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).