[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate

C20H22N4O9 — CID 71733571

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 71733571) has the molecular formula C20H22N4O9 and a molecular weight of 462.42 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 71733571
• Molecular Formula: C20H22N4O9
• Molecular Weight: 462.42 g/mol
• Exact Mass: 462.14
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)/C=C/n1cnc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O
• InChI: InChI=1S/C20H22N4O9/c1-10(25)5-6-23-8-22-18-15(19(23)29)21-9-24(18)20-17(32-13(4)28)16(31-12(3)27)14(33-20)7-30-11(2)26/h5-6,8-9,14,16-17,20H,7H2,1-4H3/b6-5+/t14-,16-,17-,20-/m1/s1
• InChIKey: IBZUZYKVPASFGB-YMPSLQATSA-N
• XLogP: -0.02
• TPSA: 157.91 Ų
• H-Bond Acceptors: 13
• Rotatable Bonds: 7
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	462.42
LogP ≤ 5	-0.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 71733571) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)/C=C/n1cnc2c(ncn2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)c1=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is IBZUZYKVPASFGB-YMPSLQATSA-N. The full InChI is InChI=1S/C20H22N4O9/c1-10(25)5-6-23-8-22-18-15(19(23)29)21-9-24(18)20-17(32-13(4)28)16(31-12(3)27)14(33-20)7-30-11(2)26/h5-6,8-9,14,16-17,20H,7H2,1-4H3/b6-5+/t14-,16-,17-,20-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 462.42 g/mol, XLogP of -0.02, 7 rotatable bonds, 0 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-oxo-1-[(E)-3-oxobut-1-enyl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 71733571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).