2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid

C23H25ClF3N3O7S — CID 139488417

IUPAC2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN3O5S.C2HF3O2/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18;3-2(4,5)1(6)7/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3;(H,6,7)/t14-,15-,16-,17-,20-;/m1./s1
InChIKeyGZDICUMYLYUGNT-GSCFDDAPSA-N
MW579.98 g/mol
LogP3.77
Rot. Bonds5

About 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid

2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid (PubChem CID 139488417) has the molecular formula C23H25ClF3N3O7S and a molecular weight of 579.98 g/mol. Its IUPAC name is 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid
PubChem CID139488417
Molecular FormulaC23H25ClF3N3O7S
Molecular Weight579.98 g/mol
Exact Mass579.11
IUPAC Name2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.O=C(O)C(F)(F)F
InChIInChI=1S/C21H24ClN3O5S.C2HF3O2/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18;3-2(4,5)1(6)7/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3;(H,6,7)/t14-,15-,16-,17-,20-;/m1./s1
InChIKeyGZDICUMYLYUGNT-GSCFDDAPSA-N
XLogP3.77
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500579.98
LogP ≤ 53.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid (CID 139488417) is 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H](O)c2sc(Cl)cc2CCO)[C@H]2OC(C)(C)O[C@H]21.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid?
The InChIKey is GZDICUMYLYUGNT-GSCFDDAPSA-N. The full InChI is InChI=1S/C21H24ClN3O5S.C2HF3O2/c1-10-12-4-6-25(19(12)24-9-23-10)20-17-16(29-21(2,3)30-17)15(28-20)14(27)18-11(5-7-26)8-13(22)31-18;3-2(4,5)1(6)7/h4,6,8-9,14-17,20,26-27H,5,7H2,1-3H3;(H,6,7)/t14-,15-,16-,17-,20-;/m1./s1.
What are the key properties of 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid?
2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid has a molecular weight of 579.98 g/mol, XLogP of 3.77, 5 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(R)-[(3aR,4R,6R,6aR)-2,2-dimethyl-4-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139488417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).