[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate

C16H20N6O6 — CID 3045032

About [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate (PubChem CID 3045032) has the molecular formula C16H20N6O6 and a molecular weight of 392.37 g/mol. Its IUPAC name is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate.

Molecular Properties

• Compound Name: [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
• PubChem CID: 3045032
• Molecular Formula: C16H20N6O6
• Molecular Weight: 392.37 g/mol
• Exact Mass: 392.14
• IUPAC Name: [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate
• SMILES: CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C16H20N6O6/c1-4-18-15(25)11-10(26-7(2)23)12(27-8(3)24)16(28-11)22-6-21-9-13(17)19-5-20-14(9)22/h5-6,10-12,16H,4H2,1-3H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16-/m1/s1
• InChIKey: OOWCXPUKERVNOX-AZKPJATDSA-N
• XLogP: -0.69
• TPSA: 160.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 28
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	392.37
LogP ≤ 5	-0.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Frequently Asked Questions

What is the IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate?

The IUPAC name of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate (CID 3045032) is [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate.

What is the SMILES notation for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate?

The canonical SMILES for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate is CCNC(=O)[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate?

The InChIKey is OOWCXPUKERVNOX-AZKPJATDSA-N. The full InChI is InChI=1S/C16H20N6O6/c1-4-18-15(25)11-10(26-7(2)23)12(27-8(3)24)16(28-11)22-6-21-9-13(17)19-5-20-14(9)22/h5-6,10-12,16H,4H2,1-3H3,(H,18,25)(H2,17,19,20)/t10-,11+,12-,16-/m1/s1.

What are the key properties of [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate?

[(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate has a molecular weight of 392.37 g/mol, XLogP of -0.69, 5 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3S,4R,5R)-4-acetyloxy-5-(6-aminopurin-9-yl)-2-(ethylcarbamoyl)oxolan-3-yl] acetate is sourced from PubChem (CID 3045032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).