[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide

C45H46F6N12O9 — CID 158282833

About [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide (PubChem CID 158282833) has the molecular formula C45H46F6N12O9 and a molecular weight of 1012.93 g/mol. Its IUPAC name is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide.

Molecular Properties

• Compound Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
• PubChem CID: 158282833
• Molecular Formula: C45H46F6N12O9
• Molecular Weight: 1012.93 g/mol
• Exact Mass: 1012.34
• IUPAC Name: [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide
• SMILES: CC[C@@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C.CC[C@@]1(COC=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C
• InChI: InChI=1S/C23H23F3N6O5.C22H23F3N6O4/c1-3-22(9-36-12-33)13(2)15(30-21(35)23(24,25)26)20(37-22)32-11-29-16-17(27-10-28-18(16)32)31-19(34)14-7-5-4-6-8-14;1-3-21(9-32)12(2)14(29-20(34)22(23,24)25)19(35-21)31-11-28-15-16(26-10-27-17(15)31)30-18(33)13-7-5-4-6-8-13/h4-8,10-13,15,20H,3,9H2,1-2H3,(H,30,35)(H,27,28,31,34);4-8,10-12,14,19,32H,3,9H2,1-2H3,(H,29,34)(H,26,27,30,33)/t13?,15-,20+,22-;12?,14-,19+,21-/m00/s1
• InChIKey: GKKLIRLMCXZETP-JTEKTASDSA-N
• XLogP: 5.04
• TPSA: 268.59 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 17
• Rotatable Bonds: 14
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1012.93
LogP ≤ 5	5.04
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?

The IUPAC name of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide (CID 158282833) is [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide.

What is the SMILES notation for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?

The canonical SMILES for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide is CC[C@@]1(CO)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C.CC[C@@]1(COC=O)O[C@@H](n2cnc3c(NC(=O)c4ccccc4)ncnc32)[C@@H](NC(=O)C(F)(F)F)C1C.

What is the InChIKey of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?

The InChIKey is GKKLIRLMCXZETP-JTEKTASDSA-N. The full InChI is InChI=1S/C23H23F3N6O5.C22H23F3N6O4/c1-3-22(9-36-12-33)13(2)15(30-21(35)23(24,25)26)20(37-22)32-11-29-16-17(27-10-28-18(16)32)31-19(34)14-7-5-4-6-8-14;1-3-21(9-32)12(2)14(29-20(34)22(23,24)25)19(35-21)31-11-28-15-16(26-10-27-17(15)31)30-18(33)13-7-5-4-6-8-13/h4-8,10-13,15,20H,3,9H2,1-2H3,(H,30,35)(H,27,28,31,34);4-8,10-12,14,19,32H,3,9H2,1-2H3,(H,29,34)(H,26,27,30,33)/t13?,15-,20+,22-;12?,14-,19+,21-/m00/s1.

What are the key properties of [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide?

[(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide has a molecular weight of 1012.93 g/mol, XLogP of 5.04, 14 rotatable bonds, 5 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,4S,5R)-5-(6-benzamidopurin-9-yl)-2-ethyl-3-methyl-4-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]methyl formate;N-[9-[(2R,3S,5R)-5-ethyl-5-(hydroxymethyl)-4-methyl-3-[(2,2,2-trifluoroacetyl)amino]oxolan-2-yl]purin-6-yl]benzamide is sourced from PubChem (CID 158282833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).