N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide

C28H36N6O3 — CID 11038451

About N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide

N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide (PubChem CID 11038451) has the molecular formula C28H36N6O3 and a molecular weight of 504.64 g/mol. Its IUPAC name is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide.

Molecular Properties

• Compound Name: N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide
• PubChem CID: 11038451
• Molecular Formula: C28H36N6O3
• Molecular Weight: 504.64 g/mol
• Exact Mass: 504.28
• IUPAC Name: N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide
• SMILES: C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCCC1
• InChI: InChI=1S/C28H36N6O3/c1-18-21(33-27(36)28(14-8-3-9-15-28)19-10-4-2-5-11-19)23(35)26(37-18)34-17-31-22-24(29-16-30-25(22)34)32-20-12-6-7-13-20/h2,4-5,10-11,16-18,20-21,23,26,35H,3,6-9,12-15H2,1H3,(H,33,36)(H,29,30,32)/t18-,21+,23-,26-/m1/s1
• InChIKey: MQWXJCHAYKJZGS-VKPVBHCKSA-N
• XLogP: 3.85
• TPSA: 114.19 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	504.64
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide?

The IUPAC name of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide (CID 11038451) is N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide.

What is the SMILES notation for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide?

The canonical SMILES for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide is C[C@H]1O[C@@H](n2cnc3c(NC4CCCC4)ncnc32)[C@H](O)[C@H]1NC(=O)C1(c2ccccc2)CCCCC1.

What is the InChIKey of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide?

The InChIKey is MQWXJCHAYKJZGS-VKPVBHCKSA-N. The full InChI is InChI=1S/C28H36N6O3/c1-18-21(33-27(36)28(14-8-3-9-15-28)19-10-4-2-5-11-19)23(35)26(37-18)34-17-31-22-24(29-16-30-25(22)34)32-20-12-6-7-13-20/h2,4-5,10-11,16-18,20-21,23,26,35H,3,6-9,12-15H2,1H3,(H,33,36)(H,29,30,32)/t18-,21+,23-,26-/m1/s1.

What are the key properties of N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide?

N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide has a molecular weight of 504.64 g/mol, XLogP of 3.85, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(2R,3R,4R,5R)-5-[6-(cyclopentylamino)purin-9-yl]-4-hydroxy-2-methyloxolan-3-yl]-1-phenylcyclohexane-1-carboxamide is sourced from PubChem (CID 11038451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).