ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate

C17H19N5O5 — CID 57474700

IUPACethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCO)nc2c1[nH]c(=O)n2-c1ccccc1OC
InChIInChI=1S/C17H19N5O5/c1-3-27-15(24)13-12-14(21-16(19-13)18-8-9-23)22(17(25)20-12)10-6-4-5-7-11(10)26-2/h4-7,23H,3,8-9H2,1-2H3,(H,20,25)(H,18,19,21)
InChIKeyPRUPYTFTFDONND-UHFFFAOYSA-N
MW373.37 g/mol
LogP0.70
Rot. Bonds7

About ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate

ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate (PubChem CID 57474700) has the molecular formula C17H19N5O5 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate.

Molecular Properties

Compound Nameethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
PubChem CID57474700
Molecular FormulaC17H19N5O5
Molecular Weight373.37 g/mol
Exact Mass373.14
IUPAC Nameethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate
SMILESCCOC(=O)c1nc(NCCO)nc2c1[nH]c(=O)n2-c1ccccc1OC
InChIInChI=1S/C17H19N5O5/c1-3-27-15(24)13-12-14(21-16(19-13)18-8-9-23)22(17(25)20-12)10-6-4-5-7-11(10)26-2/h4-7,23H,3,8-9H2,1-2H3,(H,20,25)(H,18,19,21)
InChIKeyPRUPYTFTFDONND-UHFFFAOYSA-N
XLogP0.70
TPSA131.36 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The IUPAC name of ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate (CID 57474700) is ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate.
What is the SMILES notation for ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The canonical SMILES for ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate is CCOC(=O)c1nc(NCCO)nc2c1[nH]c(=O)n2-c1ccccc1OC.
What is the InChIKey of ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate?
The InChIKey is PRUPYTFTFDONND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O5/c1-3-27-15(24)13-12-14(21-16(19-13)18-8-9-23)22(17(25)20-12)10-6-4-5-7-11(10)26-2/h4-7,23H,3,8-9H2,1-2H3,(H,20,25)(H,18,19,21).
What are the key properties of ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate?
ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate has a molecular weight of 373.37 g/mol, XLogP of 0.70, 7 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-(2-hydroxyethylamino)-9-(2-methoxyphenyl)-8-oxo-7H-purine-6-carboxylate is sourced from PubChem (CID 57474700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).