ethyl 2-[6-(benzylamino)purin-9-yl]acetate

C16H17N5O2 — CID 172815770

IUPACethyl 2-[6-(benzylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)
InChIKeySUCBWSUPZVNGFQ-UHFFFAOYSA-N
MW311.35 g/mol
LogP2.00
Rot. Bonds6

About ethyl 2-[6-(benzylamino)purin-9-yl]acetate

ethyl 2-[6-(benzylamino)purin-9-yl]acetate (PubChem CID 172815770) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is ethyl 2-[6-(benzylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[6-(benzylamino)purin-9-yl]acetate
PubChem CID172815770
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Nameethyl 2-[6-(benzylamino)purin-9-yl]acetate
SMILESCCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21
InChIInChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19)
InChIKeySUCBWSUPZVNGFQ-UHFFFAOYSA-N
XLogP2.00
TPSA81.93 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[6-(benzylamino)purin-9-yl]acetate (CID 172815770) is ethyl 2-[6-(benzylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[6-(benzylamino)purin-9-yl]acetate is CCOC(=O)Cn1cnc2c(NCc3ccccc3)ncnc21.
What is the InChIKey of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
The InChIKey is SUCBWSUPZVNGFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-2-23-13(22)9-21-11-20-14-15(18-10-19-16(14)21)17-8-12-6-4-3-5-7-12/h3-7,10-11H,2,8-9H2,1H3,(H,17,18,19).
What are the key properties of ethyl 2-[6-(benzylamino)purin-9-yl]acetate?
ethyl 2-[6-(benzylamino)purin-9-yl]acetate has a molecular weight of 311.35 g/mol, XLogP of 2.00, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[6-(benzylamino)purin-9-yl]acetate is sourced from PubChem (CID 172815770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).