[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

C23H26N2O9 — CID 11561939

About [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (PubChem CID 11561939) has the molecular formula C23H26N2O9 and a molecular weight of 474.47 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
• PubChem CID: 11561939
• Molecular Formula: C23H26N2O9
• Molecular Weight: 474.47 g/mol
• Exact Mass: 474.16
• IUPAC Name: [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate
• SMILES: CCCCC#Cc1cc2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=O)nc2o1
• InChI: InChI=1S/C23H26N2O9/c1-5-6-7-8-9-17-10-16-11-25(23(29)24-21(16)33-17)22-20(32-15(4)28)19(31-14(3)27)18(34-22)12-30-13(2)26/h10-11,18-20,22H,5-7,12H2,1-4H3/t18-,19-,20+,22-/m1/s1
• InChIKey: RCUUYDDGOJIFLZ-XWSHUIEDSA-N
• XLogP: 1.86
• TPSA: 136.16 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.47
LogP ≤ 5	1.86
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,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate (CID 11561939) is [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is CCCCC#Cc1cc2cn([C@@H]3O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@@H]3OC(C)=O)c(=O)nc2o1.

What is the InChIKey of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

The InChIKey is RCUUYDDGOJIFLZ-XWSHUIEDSA-N. The full InChI is InChI=1S/C23H26N2O9/c1-5-6-7-8-9-17-10-16-11-25(23(29)24-21(16)33-17)22-20(32-15(4)28)19(31-14(3)27)18(34-22)12-30-13(2)26/h10-11,18-20,22H,5-7,12H2,1-4H3/t18-,19-,20+,22-/m1/s1.

What are the key properties of [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate?

[(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate has a molecular weight of 474.47 g/mol, XLogP of 1.86, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4S,5R)-3,4-diacetyloxy-5-(6-hex-1-ynyl-2-oxofuro[2,3-d]pyrimidin-3-yl)oxolan-2-yl]methyl acetate is sourced from PubChem (CID 11561939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).