[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate

C24H26N4O8 — CID 10791460

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H26N4O8/c1-5-32-17-8-6-16(7-9-17)19-20-23(26-11-25-19)28(12-27-20)24-22(35-15(4)31)21(34-14(3)30)18(36-24)10-33-13(2)29/h6-9,11-12,18,21-22,24H,5,10H2,1-4H3/t18-,21-,22-,24-/m1/s1
InChIKeyVBBDDLGGGRZQAZ-QMBPOEKNSA-N
MW498.49 g/mol
LogP2.22
Rot. Bonds8

About [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 10791460) has the molecular formula C24H26N4O8 and a molecular weight of 498.49 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID10791460
Molecular FormulaC24H26N4O8
Molecular Weight498.49 g/mol
Exact Mass498.18
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C24H26N4O8/c1-5-32-17-8-6-16(7-9-17)19-20-23(26-11-25-19)28(12-27-20)24-22(35-15(4)31)21(34-14(3)30)18(36-24)10-33-13(2)29/h6-9,11-12,18,21-22,24H,5,10H2,1-4H3/t18-,21-,22-,24-/m1/s1
InChIKeyVBBDDLGGGRZQAZ-QMBPOEKNSA-N
XLogP2.22
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500498.49
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 10791460) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is CCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is VBBDDLGGGRZQAZ-QMBPOEKNSA-N. The full InChI is InChI=1S/C24H26N4O8/c1-5-32-17-8-6-16(7-9-17)19-20-23(26-11-25-19)28(12-27-20)24-22(35-15(4)31)21(34-14(3)30)18(36-24)10-33-13(2)29/h6-9,11-12,18,21-22,24H,5,10H2,1-4H3/t18-,21-,22-,24-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 498.49 g/mol, XLogP of 2.22, 8 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-ethoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10791460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).