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

C20H22ClN5O4 — CID 10884521

IUPAC[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)Cc1ccccc1
InChIInChI=1S/C20H22ClN5O4/c1-13(27)29-10-15(11-30-16(28)8-14-6-4-3-5-7-14)9-26-12-23-17-18(22-2)24-20(21)25-19(17)26/h3-7,12,15H,8-11H2,1-2H3,(H,22,24,25)
InChIKeyKLANBQIWFUPEHK-UHFFFAOYSA-N
MW431.88 g/mol
LogP2.49
Rot. Bonds9

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

[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate (PubChem CID 10884521) has the molecular formula C20H22ClN5O4 and a molecular weight of 431.88 g/mol. Its IUPAC name is [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate.

Molecular Properties

Compound Name[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate
PubChem CID10884521
Molecular FormulaC20H22ClN5O4
Molecular Weight431.88 g/mol
Exact Mass431.14
IUPAC Name[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate
SMILESCNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)Cc1ccccc1
InChIInChI=1S/C20H22ClN5O4/c1-13(27)29-10-15(11-30-16(28)8-14-6-4-3-5-7-14)9-26-12-23-17-18(22-2)24-20(21)25-19(17)26/h3-7,12,15H,8-11H2,1-2H3,(H,22,24,25)
InChIKeyKLANBQIWFUPEHK-UHFFFAOYSA-N
XLogP2.49
TPSA108.23 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.88
LogP ≤ 52.49
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] 2-phenylacetate?
The IUPAC name of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate (CID 10884521) is [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate.
What is the SMILES notation for [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate?
The canonical SMILES for [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate is CNc1nc(Cl)nc2c1ncn2CC(COC(C)=O)COC(=O)Cc1ccccc1.
What is the InChIKey of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate?
The InChIKey is KLANBQIWFUPEHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClN5O4/c1-13(27)29-10-15(11-30-16(28)8-14-6-4-3-5-7-14)9-26-12-23-17-18(22-2)24-20(21)25-19(17)26/h3-7,12,15H,8-11H2,1-2H3,(H,22,24,25).
What are the key properties of [2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate?
[2-(acetyloxymethyl)-3-[2-chloro-6-(methylamino)purin-9-yl]propyl] 2-phenylacetate has a molecular weight of 431.88 g/mol, XLogP of 2.49, 9 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] 2-phenylacetate is sourced from PubChem (CID 10884521), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).