(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid

C26H26BrF3N6O6 — CID 156503367

IUPAC(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Br)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25BrN6O4.C2HF3O2/c1-2-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)6-5-16(19(24)35-23)34-13-4-3-12-7-14(25)20(26)30-15(12)8-13;3-2(4,5)1(6)7/h3-4,7-10,16,18-19,23,32-33H,2,5-6H2,1H3,(H2,26,30)(H2,27,28,29);(H,6,7)/t16-,18-,19+,23+,24-;/m0./s1
InChIKeyTYDDHXXEDQOTQW-LJSAFBHCSA-N
MW655.43 g/mol
LogP3.33
Rot. Bonds4

About (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid

(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid (PubChem CID 156503367) has the molecular formula C26H26BrF3N6O6 and a molecular weight of 655.43 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid
PubChem CID156503367
Molecular FormulaC26H26BrF3N6O6
Molecular Weight655.43 g/mol
Exact Mass654.10
IUPAC Name(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid
SMILESCCc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Br)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12.O=C(O)C(F)(F)F
InChIInChI=1S/C24H25BrN6O4.C2HF3O2/c1-2-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)6-5-16(19(24)35-23)34-13-4-3-12-7-14(25)20(26)30-15(12)8-13;3-2(4,5)1(6)7/h3-4,7-10,16,18-19,23,32-33H,2,5-6H2,1H3,(H2,26,30)(H2,27,28,29);(H,6,7)/t16-,18-,19+,23+,24-;/m0./s1
InChIKeyTYDDHXXEDQOTQW-LJSAFBHCSA-N
XLogP3.33
TPSA191.86 Ų
H-Bond Donors5
H-Bond Acceptors11
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.43
LogP ≤ 53.33
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1011

Analyze (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid?
The IUPAC name of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid (CID 156503367) is (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid is CCc1cn([C@@H]2O[C@@H]3[C@@H](Oc4ccc5cc(Br)c(N)nc5c4)CC[C@]3(O)[C@H]2O)c2ncnc(N)c12.O=C(O)C(F)(F)F.
What is the InChIKey of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid?
The InChIKey is TYDDHXXEDQOTQW-LJSAFBHCSA-N. The full InChI is InChI=1S/C24H25BrN6O4.C2HF3O2/c1-2-11-9-31(22-17(11)21(27)28-10-29-22)23-18(32)24(33)6-5-16(19(24)35-23)34-13-4-3-12-7-14(25)20(26)30-15(12)8-13;3-2(4,5)1(6)7/h3-4,7-10,16,18-19,23,32-33H,2,5-6H2,1H3,(H2,26,30)(H2,27,28,29);(H,6,7)/t16-,18-,19+,23+,24-;/m0./s1.
What are the key properties of (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid?
(2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid has a molecular weight of 655.43 g/mol, XLogP of 3.33, 4 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,3aS,6S,6aR)-6-(2-amino-3-bromoquinolin-7-yl)oxy-2-(4-amino-5-ethylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 156503367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).