ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate

C16H17N5O3 — CID 10019332

IUPACethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C16H17N5O3/c1-2-23-12(22)8-21-10-18-13-14(21)19-16(17)20-15(13)24-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,17,19,20)
InChIKeyQFJMSHMOTFCDOL-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.55
Rot. Bonds6

About ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate

ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate (PubChem CID 10019332) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate.

Molecular Properties

Compound Nameethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
PubChem CID10019332
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Nameethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate
SMILESCCOC(=O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21
InChIInChI=1S/C16H17N5O3/c1-2-23-12(22)8-21-10-18-13-14(21)19-16(17)20-15(13)24-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,17,19,20)
InChIKeyQFJMSHMOTFCDOL-UHFFFAOYSA-N
XLogP1.55
TPSA105.15 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate?
The IUPAC name of ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate (CID 10019332) is ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate.
What is the SMILES notation for ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate?
The canonical SMILES for ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate is CCOC(=O)Cn1cnc2c(OCc3ccccc3)nc(N)nc21.
What is the InChIKey of ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate?
The InChIKey is QFJMSHMOTFCDOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c1-2-23-12(22)8-21-10-18-13-14(21)19-16(17)20-15(13)24-9-11-6-4-3-5-7-11/h3-7,10H,2,8-9H2,1H3,(H2,17,19,20).
What are the key properties of ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate?
ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate has a molecular weight of 327.34 g/mol, XLogP of 1.55, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-amino-6-phenylmethoxypurin-9-yl)acetate is sourced from PubChem (CID 10019332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).