(2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol

C72H80Br2N14O8 — CID 165060929

About (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol

(2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol (PubChem CID 165060929) has the molecular formula C72H80Br2N14O8 and a molecular weight of 1429.33 g/mol. Its IUPAC name is (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol.

Molecular Properties

• Compound Name: (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol
• PubChem CID: 165060929
• Molecular Formula: C72H80Br2N14O8
• Molecular Weight: 1429.33 g/mol
• Exact Mass: 1426.47
• IUPAC Name: (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol
• SMILES: C.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@H](c3ccccc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@@H](c3ccc4cc(Br)c(N)nc4c3)OC2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@H](c3ccc4cc(Br)c(N)nc4c3)OC2)[C@@H](O)[C@H]1O
• InChI: InChI=1S/2C25H26BrN5O3.C21H24N4O2.CH4/c2*1-13-16-5-7-31(24(16)29-12-28-13)19-10-25(22(33)21(19)32)6-4-20(34-11-25)15-3-2-14-8-17(26)23(27)30-18(14)9-15;1-13-15-7-8-25(20(15)24-12-23-13)17-10-21(19(27)18(17)26)9-16(22-11-21)14-5-3-2-4-6-14;/h2*2-3,5,7-9,12,19-22,32-33H,4,6,10-11H2,1H3,(H2,27,30);2-8,12,16-19,22,26-27H,9-11H2,1H3;1H4/t19-,20+,21+,22+,25+;19-,20-,21+,22+,25+;16-,17+,18-,19-,21-;/m110./s1
• InChIKey: REMKYAWYSDOGNV-VACSMUTPSA-N
• XLogP: 10.44
• TPSA: 321.82 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 22
• Rotatable Bonds: 6
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1429.33
LogP ≤ 5	10.44
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	22

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol?

The IUPAC name of (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol (CID 165060929) is (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol.

What is the SMILES notation for (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol?

The canonical SMILES for (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol is C.Cc1ncnc2c1ccn2[C@@H]1C[C@@]2(CN[C@H](c3ccccc3)C2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@@H](c3ccc4cc(Br)c(N)nc4c3)OC2)[C@@H](O)[C@H]1O.Cc1ncnc2c1ccn2[C@@H]1C[C@]2(CC[C@H](c3ccc4cc(Br)c(N)nc4c3)OC2)[C@@H](O)[C@H]1O.

What is the InChIKey of (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol?

The InChIKey is REMKYAWYSDOGNV-VACSMUTPSA-N. The full InChI is InChI=1S/2C25H26BrN5O3.C21H24N4O2.CH4/c2*1-13-16-5-7-31(24(16)29-12-28-13)19-10-25(22(33)21(19)32)6-4-20(34-11-25)15-3-2-14-8-17(26)23(27)30-18(14)9-15;1-13-15-7-8-25(20(15)24-12-23-13)17-10-21(19(27)18(17)26)9-16(22-11-21)14-5-3-2-4-6-14;/h2*2-3,5,7-9,12,19-22,32-33H,4,6,10-11H2,1H3,(H2,27,30);2-8,12,16-19,22,26-27H,9-11H2,1H3;1H4/t19-,20+,21+,22+,25+;19-,20-,21+,22+,25+;16-,17+,18-,19-,21-;/m110./s1.

What are the key properties of (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol?

(2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol has a molecular weight of 1429.33 g/mol, XLogP of 10.44, 6 rotatable bonds, 9 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3S,4R,5S,8R)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;(2R,3S,4R,5S,8S)-8-(2-amino-3-bromoquinolin-7-yl)-2-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-7-oxaspiro[4.5]decane-3,4-diol;methane;(3S,5S,7R,8S,9R)-7-(4-methylpyrrolo[2,3-d]pyrimidin-7-yl)-3-phenyl-2-azaspiro[4.4]nonane-8,9-diol is sourced from PubChem (CID 165060929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).