[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate

C19H20ClN5O4 — CID 10982639

IUPAC[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)c1ccccc1
InChIInChI=1S/C19H20ClN5O4/c1-12(26)28-9-13(10-29-18(27)14-6-4-3-5-7-14)8-25-11-22-15-16(21-2)23-19(20)24-17(15)25/h3-7,11,13H,8-10H2,1-2H3,(H,21,23,24)
InChIKeyRFFFGTVHUIGTQC-UHFFFAOYSA-N
MW417.85 g/mol
LogP2.56
Rot. Bonds8

About [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate

[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate (PubChem CID 10982639) has the molecular formula C19H20ClN5O4 and a molecular weight of 417.85 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
PubChem CID10982639
Molecular FormulaC19H20ClN5O4
Molecular Weight417.85 g/mol
Exact Mass417.12
IUPAC Name[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)c1ccccc1
InChIInChI=1S/C19H20ClN5O4/c1-12(26)28-9-13(10-29-18(27)14-6-4-3-5-7-14)8-25-11-22-15-16(21-2)23-19(20)24-17(15)25/h3-7,11,13H,8-10H2,1-2H3,(H,21,23,24)
InChIKeyRFFFGTVHUIGTQC-UHFFFAOYSA-N
XLogP2.56
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.85
LogP ≤ 52.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The IUPAC name of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate (CID 10982639) is [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The canonical SMILES for [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate is CNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)c1ccccc1.
What is the InChIKey of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
The InChIKey is RFFFGTVHUIGTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20ClN5O4/c1-12(26)28-9-13(10-29-18(27)14-6-4-3-5-7-14)8-25-11-22-15-16(21-2)23-19(20)24-17(15)25/h3-7,11,13H,8-10H2,1-2H3,(H,21,23,24).
What are the key properties of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate?
[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate has a molecular weight of 417.85 g/mol, XLogP of 2.56, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] benzoate is sourced from PubChem (CID 10982639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).