ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

C28H33N5O11S — CID 10258681

About ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate

ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (PubChem CID 10258681) has the molecular formula C28H33N5O11S and a molecular weight of 647.66 g/mol. Its IUPAC name is ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

Molecular Properties

• Compound Name: ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• PubChem CID: 10258681
• Molecular Formula: C28H33N5O11S
• Molecular Weight: 647.66 g/mol
• Exact Mass: 647.19
• IUPAC Name: ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate
• SMILES: CCOC(=O)c1ccc(OCC(O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
• InChI: InChI=1S/C28H33N5O11S/c1-5-39-27(38)17-6-8-19(9-7-17)41-10-18(37)12-45-28-32-21-24(29)30-13-31-25(21)33(28)26-23(43-16(4)36)22(42-15(3)35)20(44-26)11-40-14(2)34/h6-9,13,18,20,22-23,26,37H,5,10-12H2,1-4H3,(H2,29,30,31)/t18?,20-,22-,23-,26-/m1/s1
• InChIKey: UVOLFMLSFBYNFC-SWHPEZNMSA-N
• XLogP: 1.44
• TPSA: 213.51 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 17
• Rotatable Bonds: 13
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	647.66
LogP ≤ 5	1.44
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The IUPAC name of ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate (CID 10258681) is ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate.

What is the SMILES notation for ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The canonical SMILES for ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is CCOC(=O)c1ccc(OCC(O)CSc2nc3c(N)ncnc3n2[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1.

What is the InChIKey of ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

The InChIKey is UVOLFMLSFBYNFC-SWHPEZNMSA-N. The full InChI is InChI=1S/C28H33N5O11S/c1-5-39-27(38)17-6-8-19(9-7-17)41-10-18(37)12-45-28-32-21-24(29)30-13-31-25(21)33(28)26-23(43-16(4)36)22(42-15(3)35)20(44-26)11-40-14(2)34/h6-9,13,18,20,22-23,26,37H,5,10-12H2,1-4H3,(H2,29,30,31)/t18?,20-,22-,23-,26-/m1/s1.

What are the key properties of ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate?

ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate has a molecular weight of 647.66 g/mol, XLogP of 1.44, 13 rotatable bonds, 2 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-[3-[6-amino-9-[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(acetyloxymethyl)oxolan-2-yl]purin-8-yl]sulfanyl-2-hydroxypropoxy]benzoate is sourced from PubChem (CID 10258681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).