(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

C12H14BrFN4O3 — CID 57392930

IUPAC(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C12H14BrFN4O3/c1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17)/t6-,8-,11-,12-/m1/s1
InChIKeyWXYRZJQNSGJMMZ-YUTYNTIBSA-N
MW361.17 g/mol
LogP0.75
Rot. Bonds2

About (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol

(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (PubChem CID 57392930) has the molecular formula C12H14BrFN4O3 and a molecular weight of 361.17 g/mol. Its IUPAC name is (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.

Molecular Properties

Compound Name(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
PubChem CID57392930
Molecular FormulaC12H14BrFN4O3
Molecular Weight361.17 g/mol
Exact Mass360.02
IUPAC Name(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol
SMILESC[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21
InChIInChI=1S/C12H14BrFN4O3/c1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17)/t6-,8-,11-,12-/m1/s1
InChIKeyWXYRZJQNSGJMMZ-YUTYNTIBSA-N
XLogP0.75
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.17
LogP ≤ 50.75
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The IUPAC name of (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol (CID 57392930) is (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol.
What is the SMILES notation for (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The canonical SMILES for (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is C[C@@]1(F)[C@H](O)[C@@H](CO)O[C@H]1n1cc(Br)c2c(N)ncnc21.
What is the InChIKey of (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
The InChIKey is WXYRZJQNSGJMMZ-YUTYNTIBSA-N. The full InChI is InChI=1S/C12H14BrFN4O3/c1-12(14)8(20)6(3-19)21-11(12)18-2-5(13)7-9(15)16-4-17-10(7)18/h2,4,6,8,11,19-20H,3H2,1H3,(H2,15,16,17)/t6-,8-,11-,12-/m1/s1.
What are the key properties of (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol?
(2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol has a molecular weight of 361.17 g/mol, XLogP of 0.75, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4R,5R)-5-(4-amino-5-bromopyrrolo[2,3-d]pyrimidin-7-yl)-4-fluoro-2-(hydroxymethyl)-4-methyloxolan-3-ol is sourced from PubChem (CID 57392930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).