N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide

C41H44N10O5 — CID 160576007

About N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide

N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide (PubChem CID 160576007) has the molecular formula C41H44N10O5 and a molecular weight of 756.87 g/mol. Its IUPAC name is N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide
• PubChem CID: 160576007
• Molecular Formula: C41H44N10O5
• Molecular Weight: 756.87 g/mol
• Exact Mass: 756.35
• IUPAC Name: N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide
• SMILES: C[C@@H]1C[C@@H](C)[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]21.C[C@@H]1C[C@@H](O)[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]21
• InChI: InChI=1S/C21H23N5O2.C20H21N5O3/c1-12-8-13(2)18-15(12)9-16(28-18)26-11-24-17-19(22-10-23-20(17)26)25-21(27)14-6-4-3-5-7-14;1-11-7-14(26)17-13(11)8-15(28-17)25-10-23-16-18(21-9-22-19(16)25)24-20(27)12-5-3-2-4-6-12/h3-7,10-13,15-16,18H,8-9H2,1-2H3,(H,22,23,25,27);2-6,9-11,13-15,17,26H,7-8H2,1H3,(H,21,22,24,27)/t12-,13-,15+,16+,18-;11-,13+,14-,15+,17+/m11/s1
• InChIKey: RBDUPJHNLRGMAN-CYDXOACPSA-N
• XLogP: 6.04
• TPSA: 184.09 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	756.87
LogP ≤ 5	6.04
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	13

Frequently Asked Questions

What is the IUPAC name of N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide?

The IUPAC name of N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide (CID 160576007) is N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide is C[C@@H]1C[C@@H](C)[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]21.C[C@@H]1C[C@@H](O)[C@H]2O[C@H](n3cnc4c(NC(=O)c5ccccc5)ncnc43)C[C@H]21.

What is the InChIKey of N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide?

The InChIKey is RBDUPJHNLRGMAN-CYDXOACPSA-N. The full InChI is InChI=1S/C21H23N5O2.C20H21N5O3/c1-12-8-13(2)18-15(12)9-16(28-18)26-11-24-17-19(22-10-23-20(17)26)25-21(27)14-6-4-3-5-7-14;1-11-7-14(26)17-13(11)8-15(28-17)25-10-23-16-18(21-9-22-19(16)25)24-20(27)12-5-3-2-4-6-12/h3-7,10-13,15-16,18H,8-9H2,1-2H3,(H,22,23,25,27);2-6,9-11,13-15,17,26H,7-8H2,1H3,(H,21,22,24,27)/t12-,13-,15+,16+,18-;11-,13+,14-,15+,17+/m11/s1.

What are the key properties of N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide?

N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide has a molecular weight of 756.87 g/mol, XLogP of 6.04, 6 rotatable bonds, 3 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for N-[9-[(2S,3aS,4R,6R,6aR)-4,6-dimethyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide;N-[9-[(2S,3aS,4R,6R,6aS)-6-hydroxy-4-methyl-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 160576007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).