[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate

C24H33N5O8 — CID 98539505

About [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate

[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 98539505) has the molecular formula C24H33N5O8 and a molecular weight of 519.56 g/mol. Its IUPAC name is [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 98539505
• Molecular Formula: C24H33N5O8
• Molecular Weight: 519.56 g/mol
• Exact Mass: 519.23
• IUPAC Name: [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C24H33N5O8/c1-5-6-7-8-9-10-18(33)28-22-19-23(26-12-25-22)29(13-27-19)24-21(36-16(4)32)20(35-15(3)31)17(37-24)11-34-14(2)30/h12-13,17,20-21,24H,5-11H2,1-4H3,(H,25,26,28,33)/t17-,20+,21+,24+/m0/s1
• InChIKey: RKXFARRTYWTTSH-FCIXZNIRSA-N
• XLogP: 2.45
• TPSA: 160.83 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	519.56
LogP ≤ 5	2.45
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 98539505) is [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate is CCCCCCCC(=O)Nc1ncnc2c1ncn2[C@@H]1O[C@@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is RKXFARRTYWTTSH-FCIXZNIRSA-N. The full InChI is InChI=1S/C24H33N5O8/c1-5-6-7-8-9-10-18(33)28-22-19-23(26-12-25-22)29(13-27-19)24-21(36-16(4)32)20(35-15(3)31)17(37-24)11-34-14(2)30/h12-13,17,20-21,24H,5-11H2,1-4H3,(H,25,26,28,33)/t17-,20+,21+,24+/m0/s1.

What are the key properties of [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate?

[(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 519.56 g/mol, XLogP of 2.45, 12 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [(2S,3R,4R,5R)-3,4-diacetyloxy-5-[6-(octanoylamino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 98539505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).