[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate

C57H58N4O14 — CID 101246621

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 101246621) has the molecular formula C57H58N4O14 and a molecular weight of 1023.10 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

• Compound Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate
• PubChem CID: 101246621
• Molecular Formula: C57H58N4O14
• Molecular Weight: 1023.10 g/mol
• Exact Mass: 1022.39
• IUPAC Name: [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate
• SMILES: CC(=O)OC[C@H]1O[C@@H](n2c(=O)n([C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c3c(OCc4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
• InChI: InChI=1S/C57H58N4O14/c1-37(62)67-35-46-49(72-38(2)63)52(73-39(3)64)56(75-46)61-53-47(54(59-36-58-53)71-33-44-27-17-8-18-28-44)60(57(61)65)55-51(70-32-43-25-15-7-16-26-43)50(69-31-42-23-13-6-14-24-42)48(68-30-41-21-11-5-12-22-41)45(74-55)34-66-29-40-19-9-4-10-20-40/h4-28,36,45-46,48-52,55-56H,29-35H2,1-3H3/t45-,46-,48-,49-,50+,51+,52-,55+,56-/m1/s1
• InChIKey: WNMKLFSQMZJFLA-HVIIFKKUSA-N
• XLogP: 7.37
• TPSA: 196.22 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 22
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1023.10
LogP ≤ 5	7.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate (CID 101246621) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate.

What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2c(=O)n([C@H]3O[C@H](COCc4ccccc4)[C@@H](OCc4ccccc4)[C@H](OCc4ccccc4)[C@@H]3OCc3ccccc3)c3c(OCc4ccccc4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.

What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

The InChIKey is WNMKLFSQMZJFLA-HVIIFKKUSA-N. The full InChI is InChI=1S/C57H58N4O14/c1-37(62)67-35-46-49(72-38(2)63)52(73-39(3)64)56(75-46)61-53-47(54(59-36-58-53)71-33-44-27-17-8-18-28-44)60(57(61)65)55-51(70-32-43-25-15-7-16-26-43)50(69-31-42-23-13-6-14-24-42)48(68-30-41-21-11-5-12-22-41)45(74-55)34-66-29-40-19-9-4-10-20-40/h4-28,36,45-46,48-52,55-56H,29-35H2,1-3H3/t45-,46-,48-,49-,50+,51+,52-,55+,56-/m1/s1.

What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate?

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 1023.10 g/mol, XLogP of 7.37, 22 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[8-oxo-6-phenylmethoxy-7-[(2S,3S,4S,5R,6R)-3,4,5-tris(phenylmethoxy)-6-(phenylmethoxymethyl)oxan-2-yl]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 101246621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).