(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

C26H26IN5O3 — CID 156510947

About (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol

(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (PubChem CID 156510947) has the molecular formula C26H26IN5O3 and a molecular weight of 583.43 g/mol. Its IUPAC name is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

Molecular Properties

• Compound Name: (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
• PubChem CID: 156510947
• Molecular Formula: C26H26IN5O3
• Molecular Weight: 583.43 g/mol
• Exact Mass: 583.11
• IUPAC Name: (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol
• SMILES: Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(C6CC6)ncnc53)[C@@H]4O)ccc2cc1I
• InChI: InChI=1S/C26H26IN5O3/c27-18-11-15-2-1-13(10-19(15)31-23(18)28)9-16-5-7-26(34)21(33)25(35-22(16)26)32-8-6-17-20(14-3-4-14)29-12-30-24(17)32/h1-2,6,8,10-12,14,16,21-22,25,33-34H,3-5,7,9H2,(H2,28,31)/t16-,21-,22+,25+,26-/m0/s1
• InChIKey: MBCKUAQGSRGCTA-CSFAFAEBSA-N
• XLogP: 3.69
• TPSA: 119.31 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	583.43
LogP ≤ 5	3.69
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The IUPAC name of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol (CID 156510947) is (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol.

What is the SMILES notation for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The canonical SMILES for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is Nc1nc2cc(C[C@@H]3CC[C@@]4(O)[C@@H]3O[C@@H](n3ccc5c(C6CC6)ncnc53)[C@@H]4O)ccc2cc1I.

What is the InChIKey of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

The InChIKey is MBCKUAQGSRGCTA-CSFAFAEBSA-N. The full InChI is InChI=1S/C26H26IN5O3/c27-18-11-15-2-1-13(10-19(15)31-23(18)28)9-16-5-7-26(34)21(33)25(35-22(16)26)32-8-6-17-20(14-3-4-14)29-12-30-24(17)32/h1-2,6,8,10-12,14,16,21-22,25,33-34H,3-5,7,9H2,(H2,28,31)/t16-,21-,22+,25+,26-/m0/s1.

What are the key properties of (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol?

(2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol has a molecular weight of 583.43 g/mol, XLogP of 3.69, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2R,3R,3aS,6S,6aR)-6-[(2-amino-3-iodoquinolin-7-yl)methyl]-2-(4-cyclopropylpyrrolo[2,3-d]pyrimidin-7-yl)-2,3,4,5,6,6a-hexahydrocyclopenta[b]furan-3,3a-diol is sourced from PubChem (CID 156510947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).