(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol

C11H13FN4O2S — CID 156787179

IUPAC(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
SMILESNc1ncnc2c1ccn2[C@@H]1S[C@H](CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H13FN4O2S/c12-7-6(3-17)19-11(8(7)18)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3H2,(H2,13,14,15)/t6-,7-,8-,11-/m1/s1
InChIKeyLVXTUHZJLLENKI-KCGFPETGSA-N
MW284.32 g/mol
LogP0.32
Rot. Bonds2

About (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol

(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol (PubChem CID 156787179) has the molecular formula C11H13FN4O2S and a molecular weight of 284.32 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
PubChem CID156787179
Molecular FormulaC11H13FN4O2S
Molecular Weight284.32 g/mol
Exact Mass284.07
IUPAC Name(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol
SMILESNc1ncnc2c1ccn2[C@@H]1S[C@H](CO)[C@@H](F)[C@H]1O
InChIInChI=1S/C11H13FN4O2S/c12-7-6(3-17)19-11(8(7)18)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3H2,(H2,13,14,15)/t6-,7-,8-,11-/m1/s1
InChIKeyLVXTUHZJLLENKI-KCGFPETGSA-N
XLogP0.32
TPSA97.19 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.32
LogP ≤ 50.32
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

(2R,3S,4S,5R,6S,7R)-7-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-6-fluoro-2-(hydroxymethyl)oxepane-3,4,5-triol
CID 58940152
(2R,3R,4S,5R)-2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)thiolane-3,4-diol
CID 146347432
(2R,3R,4R,5S,6S,7R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-7-(hydroxymethyl)oxepane-3,4,5,6-tetrol
CID 71171797
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
(2R,3R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3,5-bis(hydroxymethyl)oxolane-3,4-diol
CID 59795692
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,4S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-chloro-4-fluoro-2-(hydroxymethyl)oxolan-3-ol
CID 126550319
2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol
CID 172806885
(1R,2S,3R,5R)-3-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-[(dimethylamino)methyl]cyclopentane-1,2-diol
CID 129189796
(2R,3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)-3-phenyloxolane-3,4-diol
CID 44628663
(3S,5R)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2,2-bis(hydroxymethyl)oxolan-3-ol
CID 131965837
(3R,4R,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-3-(2-deuterioethyl)-5-(hydroxymethyl)oxolane-3,4-diol
CID 141056181

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol?
The IUPAC name of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol (CID 156787179) is (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol.
What is the SMILES notation for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol?
The canonical SMILES for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol is Nc1ncnc2c1ccn2[C@@H]1S[C@H](CO)[C@@H](F)[C@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol?
The InChIKey is LVXTUHZJLLENKI-KCGFPETGSA-N. The full InChI is InChI=1S/C11H13FN4O2S/c12-7-6(3-17)19-11(8(7)18)16-2-1-5-9(13)14-4-15-10(5)16/h1-2,4,6-8,11,17-18H,3H2,(H2,13,14,15)/t6-,7-,8-,11-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol?
(2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol has a molecular weight of 284.32 g/mol, XLogP of 0.32, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-5-(hydroxymethyl)thiolan-3-ol is sourced from PubChem (CID 156787179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).