[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate

C22H26N4O7 — CID 102145311

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate (PubChem CID 102145311) has the molecular formula C22H26N4O7 and a molecular weight of 458.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 102145311
• Molecular Formula: C22H26N4O7
• Molecular Weight: 458.47 g/mol
• Exact Mass: 458.18
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate
• SMILES: CCCCC#Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O
• InChI: InChI=1S/C22H26N4O7/c1-5-6-7-8-9-16-18-21(24-11-23-16)26(12-25-18)22-20(32-15(4)29)19(31-14(3)28)17(33-22)10-30-13(2)27/h11-12,17,19-20,22H,5-7,10H2,1-4H3/t17-,19-,20-,22-/m1/s1
• InChIKey: ZBQAMVUHHPOSGD-JWUVWSEFSA-N
• XLogP: 1.69
• TPSA: 131.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	458.47
LogP ≤ 5	1.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate (CID 102145311) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate is CCCCC#Cc1ncnc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate?

The InChIKey is ZBQAMVUHHPOSGD-JWUVWSEFSA-N. The full InChI is InChI=1S/C22H26N4O7/c1-5-6-7-8-9-16-18-21(24-11-23-16)26(12-25-18)22-20(32-15(4)29)19(31-14(3)28)17(33-22)10-30-13(2)27/h11-12,17,19-20,22H,5-7,10H2,1-4H3/t17-,19-,20-,22-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate has a molecular weight of 458.47 g/mol, XLogP of 1.69, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-hex-1-ynylpurin-9-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 102145311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).