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

C22H23N5O8 — CID 45377904

IUPAC[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)/t16-,18-,19-,22-/m1/s1
InChIKeyIUDLPZTURGVXEA-WGQQHEPDSA-N
MW485.45 g/mol
LogP1.60
Rot. Bonds7

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

[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 45377904) has the molecular formula C22H23N5O8 and a molecular weight of 485.45 g/mol. Its IUPAC name is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID45377904
Molecular FormulaC22H23N5O8
Molecular Weight485.45 g/mol
Exact Mass485.15
IUPAC Name[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O
InChIInChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)/t16-,18-,19-,22-/m1/s1
InChIKeyIUDLPZTURGVXEA-WGQQHEPDSA-N
XLogP1.60
TPSA163.99 Ų
H-Bond Donors2
H-Bond Acceptors13
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500485.45
LogP ≤ 51.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate (CID 45377904) is [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate is CC(=O)OC[C@H]1O[C@@H](n2cnc3c(Nc4cccc(O)c4)ncnc32)[C@H](OC(C)=O)[C@@H]1OC(C)=O.
What is the InChIKey of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is IUDLPZTURGVXEA-WGQQHEPDSA-N. The full InChI is InChI=1S/C22H23N5O8/c1-11(28)32-8-16-18(33-12(2)29)19(34-13(3)30)22(35-16)27-10-25-17-20(23-9-24-21(17)27)26-14-5-4-6-15(31)7-14/h4-7,9-10,16,18-19,22,31H,8H2,1-3H3,(H,23,24,26)/t16-,18-,19-,22-/m1/s1.
What are the key properties of [(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[6-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 485.45 g/mol, XLogP of 1.60, 7 rotatable bonds, 2 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-(3-hydroxyanilino)purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 45377904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).