(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide

C77H78Br3F3N26O20 — CID 159518238

About (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide

(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide (PubChem CID 159518238) has the molecular formula C77H78Br3F3N26O20 and a molecular weight of 1984.34 g/mol. Its IUPAC name is (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide
• PubChem CID: 159518238
• Molecular Formula: C77H78Br3F3N26O20
• Molecular Weight: 1984.34 g/mol
• Exact Mass: 1980.34
• IUPAC Name: (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide
• SMILES: CC[C@@]12COC([C@H](n3c(Br)nc4c(N)ncnc43)O1)[C@H]2O.CC[C@@]12COC([C@H](n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@H]2O.CC[C@@]12COC([C@H](n3c(C#CCNC(=O)C(F)(F)F)nc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@H]2O.Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@]2(CO)COC1[C@H]2O.Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)COC1[C@H]2O
• InChI: InChI=1S/C24H21F3N6O5.C19H18BrN5O4.C12H14BrN5O3.C11H12BrN5O4.C11H13N5O4/c1-2-23-11-37-16(17(23)34)21(38-23)33-14(9-6-10-28-22(36)24(25,26)27)31-15-18(29-12-30-19(15)33)32-20(35)13-7-4-3-5-8-13;1-2-19-8-28-12(13(19)26)17(29-19)25-15-11(23-18(25)20)14(21-9-22-15)24-16(27)10-6-4-3-5-7-10;1-2-12-3-20-6(7(12)19)10(21-12)18-9-5(17-11(18)13)8(14)15-4-16-9;12-10-16-4-7(13)14-3-15-8(4)17(10)9-5-6(19)11(1-18,21-9)2-20-5;12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(18)11(1-17,20-10)2-19-6/h3-5,7-8,12,16-17,21,34H,2,10-11H2,1H3,(H,28,36)(H,29,30,32,35);3-7,9,12-13,17,26H,2,8H2,1H3,(H,21,22,24,27);4,6-7,10,19H,2-3H2,1H3,(H2,14,15,16);3,5-6,9,18-19H,1-2H2,(H2,13,14,15);3-4,6-7,10,17-18H,1-2H2,(H2,12,13,14)/t16?,17-,21-,23+;12?,13-,17-,19+;6?,7-,10-,12+;5?,6-,9-,11+;6?,7-,10-,11+/m11111/s1
• InChIKey: MBMANHQPBPCSGU-GPLBGPGYSA-N
• XLogP: 2.05
• TPSA: 617.27 Ų
• H-Bond Donors: 13
• H-Bond Acceptors: 43
• Rotatable Bonds: 15
• Heavy Atoms: 129
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1984.34
LogP ≤ 5	2.05
H-Bond Donors ≤ 5	13
H-Bond Acceptors ≤ 10	43

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?

The IUPAC name of (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide (CID 159518238) is (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide.

What is the SMILES notation for (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?

The canonical SMILES for (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide is CC[C@@]12COC([C@H](n3c(Br)nc4c(N)ncnc43)O1)[C@H]2O.CC[C@@]12COC([C@H](n3c(Br)nc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@H]2O.CC[C@@]12COC([C@H](n3c(C#CCNC(=O)C(F)(F)F)nc4c(NC(=O)c5ccccc5)ncnc43)O1)[C@H]2O.Nc1ncnc2c1nc(Br)n2[C@@H]1O[C@@]2(CO)COC1[C@H]2O.Nc1ncnc2c1ncn2[C@@H]1O[C@@]2(CO)COC1[C@H]2O.

What is the InChIKey of (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?

The InChIKey is MBMANHQPBPCSGU-GPLBGPGYSA-N. The full InChI is InChI=1S/C24H21F3N6O5.C19H18BrN5O4.C12H14BrN5O3.C11H12BrN5O4.C11H13N5O4/c1-2-23-11-37-16(17(23)34)21(38-23)33-14(9-6-10-28-22(36)24(25,26)27)31-15-18(29-12-30-19(15)33)32-20(35)13-7-4-3-5-8-13;1-2-19-8-28-12(13(19)26)17(29-19)25-15-11(23-18(25)20)14(21-9-22-15)24-16(27)10-6-4-3-5-7-10;1-2-12-3-20-6(7(12)19)10(21-12)18-9-5(17-11(18)13)8(14)15-4-16-9;12-10-16-4-7(13)14-3-15-8(4)17(10)9-5-6(19)11(1-18,21-9)2-20-5;12-8-5-9(14-3-13-8)16(4-15-5)10-6-7(18)11(1-17,20-10)2-19-6/h3-5,7-8,12,16-17,21,34H,2,10-11H2,1H3,(H,28,36)(H,29,30,32,35);3-7,9,12-13,17,26H,2,8H2,1H3,(H,21,22,24,27);4,6-7,10,19H,2-3H2,1H3,(H2,14,15,16);3,5-6,9,18-19H,1-2H2,(H2,13,14,15);3-4,6-7,10,17-18H,1-2H2,(H2,12,13,14)/t16?,17-,21-,23+;12?,13-,17-,19+;6?,7-,10-,12+;5?,6-,9-,11+;6?,7-,10-,11+/m11111/s1.

What are the key properties of (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide?

(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide has a molecular weight of 1984.34 g/mol, XLogP of 2.05, 15 rotatable bonds, 13 hydrogen bond donors, and 43 hydrogen bond acceptors.

Where does this data come from?

All data for (1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-ethyl-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-amino-8-bromopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;(1S,3R,7R)-3-(6-aminopurin-9-yl)-1-(hydroxymethyl)-2,5-dioxabicyclo[2.2.1]heptan-7-ol;N-[8-bromo-9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]purin-6-yl]benzamide;N-[9-[(1S,3R,7R)-1-ethyl-7-hydroxy-2,5-dioxabicyclo[2.2.1]heptan-3-yl]-8-[3-[(2,2,2-trifluoroacetyl)amino]prop-1-ynyl]purin-6-yl]benzamide is sourced from PubChem (CID 159518238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).