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

C22H22Cl2F3N3O7S — CID 139488701

IUPAC2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1sc(Cl)cc1CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21Cl2N3O5S.C2HF3O2/c1-20(2)29-14-13(12(27)16-9(4-6-26)7-11(21)31-16)28-19(15(14)30-20)25-5-3-10-17(22)23-8-24-18(10)25;3-2(4,5)1(6)7/h3,5,7-8,12-15,19,26-27H,4,6H2,1-2H3;(H,6,7)/t12-,13-,14-,15-,19-;/m1./s1
InChIKeyJWMQVRFVAPTGBQ-OTZUZQRHSA-N
MW600.40 g/mol
LogP4.12
Rot. Bonds5

About 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 139488701) has the molecular formula C22H22Cl2F3N3O7S and a molecular weight of 600.40 g/mol. Its IUPAC name is 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 CID139488701
Molecular FormulaC22H22Cl2F3N3O7S
Molecular Weight600.40 g/mol
Exact Mass599.05
IUPAC Name2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]-hydroxymethyl]-5-chlorothiophen-3-yl]ethanol;2,2,2-trifluoroacetic acid
SMILESCC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1sc(Cl)cc1CCO.O=C(O)C(F)(F)F
InChIInChI=1S/C20H21Cl2N3O5S.C2HF3O2/c1-20(2)29-14-13(12(27)16-9(4-6-26)7-11(21)31-16)28-19(15(14)30-20)25-5-3-10-17(22)23-8-24-18(10)25;3-2(4,5)1(6)7/h3,5,7-8,12-15,19,26-27H,4,6H2,1-2H3;(H,6,7)/t12-,13-,14-,15-,19-;/m1./s1
InChIKeyJWMQVRFVAPTGBQ-OTZUZQRHSA-N
XLogP4.12
TPSA136.16 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500600.40
LogP ≤ 54.12
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Analyze 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 139488701) is 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 CC1(C)O[C@H]2[C@@H](O1)[C@H](n1ccc3c(Cl)ncnc31)O[C@@H]2[C@@H](O)c1sc(Cl)cc1CCO.O=C(O)C(F)(F)F.
What is the InChIKey of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 JWMQVRFVAPTGBQ-OTZUZQRHSA-N. The full InChI is InChI=1S/C20H21Cl2N3O5S.C2HF3O2/c1-20(2)29-14-13(12(27)16-9(4-6-26)7-11(21)31-16)28-19(15(14)30-20)25-5-3-10-17(22)23-8-24-18(10)25;3-2(4,5)1(6)7/h3,5,7-8,12-15,19,26-27H,4,6H2,1-2H3;(H,6,7)/t12-,13-,14-,15-,19-;/m1./s1.
What are the key properties of 2-[2-[(R)-[(3aR,4R,6R,6aR)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 600.40 g/mol, XLogP of 4.12, 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)-4-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-2,2-dimethyl-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 139488701), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).