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

C23H24N4O8 — CID 10838565

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H24N4O8/c1-12(28)32-9-17-20(33-13(2)29)21(34-14(3)30)23(35-17)27-11-26-19-18(24-10-25-22(19)27)15-5-7-16(31-4)8-6-15/h5-8,10-11,17,20-21,23H,9H2,1-4H3/t17-,20-,21-,23-/m1/s1
InChIKeySANMDBVIAMXRCT-XMXZMMKCSA-N
MW484.47 g/mol
LogP1.83
Rot. Bonds7

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 10838565) has the molecular formula C23H24N4O8 and a molecular weight of 484.47 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID10838565
Molecular FormulaC23H24N4O8
Molecular Weight484.47 g/mol
Exact Mass484.16
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCOc1ccc(-c2ncnc3c2ncn3[C@@H]2O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H]2OC(C)=O)cc1
InChIInChI=1S/C23H24N4O8/c1-12(28)32-9-17-20(33-13(2)29)21(34-14(3)30)23(35-17)27-11-26-19-18(24-10-25-22(19)27)15-5-7-16(31-4)8-6-15/h5-8,10-11,17,20-21,23H,9H2,1-4H3/t17-,20-,21-,23-/m1/s1
InChIKeySANMDBVIAMXRCT-XMXZMMKCSA-N
XLogP1.83
TPSA140.96 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500484.47
LogP ≤ 51.83
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-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate (CID 10838565) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is COc1ccc(-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-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is SANMDBVIAMXRCT-XMXZMMKCSA-N. The full InChI is InChI=1S/C23H24N4O8/c1-12(28)32-9-17-20(33-13(2)29)21(34-14(3)30)23(35-17)27-11-26-19-18(24-10-25-22(19)27)15-5-7-16(31-4)8-6-15/h5-8,10-11,17,20-21,23H,9H2,1-4H3/t17-,20-,21-,23-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(4-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 484.47 g/mol, XLogP of 1.83, 7 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-methoxyphenyl)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 10838565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).