(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

C12H13F3N4O3 — CID 54435537

IUPAC(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)5-2-19(8-1-6(21)7(3-20)22-8)11-9(5)10(16)17-4-18-11/h2,4,6-8,20-21H,1,3H2,(H2,16,17,18)/t6-,7+,8-/m0/s1
InChIKeyWKLQREWSTVSIQN-RNJXMRFFSA-N
MW318.26 g/mol
LogP0.67
Rot. Bonds2

About (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol

(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (PubChem CID 54435537) has the molecular formula C12H13F3N4O3 and a molecular weight of 318.26 g/mol. Its IUPAC name is (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.

Molecular Properties

Compound Name(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
PubChem CID54435537
Molecular FormulaC12H13F3N4O3
Molecular Weight318.26 g/mol
Exact Mass318.09
IUPAC Name(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
SMILESNc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1
InChIInChI=1S/C12H13F3N4O3/c13-12(14,15)5-2-19(8-1-6(21)7(3-20)22-8)11-9(5)10(16)17-4-18-11/h2,4,6-8,20-21H,1,3H2,(H2,16,17,18)/t6-,7+,8-/m0/s1
InChIKeyWKLQREWSTVSIQN-RNJXMRFFSA-N
XLogP0.67
TPSA106.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.26
LogP ≤ 50.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Analyze (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-(4-amino-5-fluoropyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 72614501
(2S,3R)-5-(4-amino-5-iodopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 154810042
(2R,5R)-5-(4-amino-5-ethenylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 177120509
4-amino-8-[(4S)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-5-oxopyrido[2,3-d]pyrimidine-6-carboxamide
CID 142827493
(2R,3S,5R)-5-[4-amino-5-(2-phenylethynyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol
CID 15289169
(2R,3S,5R)-5-(4-amino-5-thiophen-2-ylpyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 66553827
(2S,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 6479816
(2R,3R,5S)-5-(4-aminopyrrolo[2,3-d]pyrimidin-7-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 129361405
2-[4-amino-7-[4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidin-5-yl]ethynyl thiohypoiodite;ethane
CID 144630055
(2S,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 7059421
(2S,3R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)oxolan-3-ol
CID 125344325
(2R,3S,5R)-5-(6-aminopurin-9-yl)-2-(hydroxymethyl)(313C)oxolan-3-ol;hydrate
CID 165412978

Frequently Asked Questions

What is the IUPAC name of (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The IUPAC name of (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol (CID 54435537) is (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol.
What is the SMILES notation for (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The canonical SMILES for (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is Nc1ncnc2c1c(C(F)(F)F)cn2[C@@H]1C[C@H](O)[C@@H](CO)O1.
What is the InChIKey of (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
The InChIKey is WKLQREWSTVSIQN-RNJXMRFFSA-N. The full InChI is InChI=1S/C12H13F3N4O3/c13-12(14,15)5-2-19(8-1-6(21)7(3-20)22-8)11-9(5)10(16)17-4-18-11/h2,4,6-8,20-21H,1,3H2,(H2,16,17,18)/t6-,7+,8-/m0/s1.
What are the key properties of (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol?
(2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol has a molecular weight of 318.26 g/mol, XLogP of 0.67, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,5S)-5-[4-amino-5-(trifluoromethyl)pyrrolo[2,3-d]pyrimidin-7-yl]-2-(hydroxymethyl)oxolan-3-ol is sourced from PubChem (CID 54435537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).