(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

C20H19ClF3N3O6S — CID 139488425

IUPAC(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN3O4S.C2HF3O2/c1-8-10-2-4-22(17(10)21-7-20-8)18-13(24)12(23)14(26-18)15-16-9(3-5-25-15)6-11(19)27-16;3-2(4,5)1(6)7/h2,4,6-7,12-15,18,23-24H,3,5H2,1H3;(H,6,7)/t12-,13+,14-,15-,18+;/m0./s1
InChIKeyXGXJDVGKUDXVGY-XGXURLCGSA-N
MW521.90 g/mol
LogP3.02
Rot. Bonds2

About (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid

(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (PubChem CID 139488425) has the molecular formula C20H19ClF3N3O6S and a molecular weight of 521.90 g/mol. Its IUPAC name is (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
PubChem CID139488425
Molecular FormulaC20H19ClF3N3O6S
Molecular Weight521.90 g/mol
Exact Mass521.06
IUPAC Name(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid
SMILESCc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F
InChIInChI=1S/C18H18ClN3O4S.C2HF3O2/c1-8-10-2-4-22(17(10)21-7-20-8)18-13(24)12(23)14(26-18)15-16-9(3-5-25-15)6-11(19)27-16;3-2(4,5)1(6)7/h2,4,6-7,12-15,18,23-24H,3,5H2,1H3;(H,6,7)/t12-,13+,14-,15-,18+;/m0./s1
InChIKeyXGXJDVGKUDXVGY-XGXURLCGSA-N
XLogP3.02
TPSA126.93 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500521.90
LogP ≤ 53.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Analyze (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid (CID 139488425) is (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is Cc1ncnc2c1ccn2[C@@H]1O[C@H]([C@@H]2OCCc3cc(Cl)sc32)[C@@H](O)[C@H]1O.O=C(O)C(F)(F)F.
What is the InChIKey of (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
The InChIKey is XGXJDVGKUDXVGY-XGXURLCGSA-N. The full InChI is InChI=1S/C18H18ClN3O4S.C2HF3O2/c1-8-10-2-4-22(17(10)21-7-20-8)18-13(24)12(23)14(26-18)15-16-9(3-5-25-15)6-11(19)27-16;3-2(4,5)1(6)7/h2,4,6-7,12-15,18,23-24H,3,5H2,1H3;(H,6,7)/t12-,13+,14-,15-,18+;/m0./s1.
What are the key properties of (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid?
(2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid has a molecular weight of 521.90 g/mol, XLogP of 3.02, 2 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for (2S,3S,4R,5R)-2-[(7S)-2-chloro-5,7-dihydro-4H-thieno[2,3-c]pyran-7-yl]-5-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)oxolane-3,4-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 139488425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).