tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate

C16H18N6O3 — CID 86691212

IUPACtert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1
InChIInChI=1S/C16H18N6O3/c1-16(2,3)25-15(24)20-9-5-4-6-10(7-9)22-13-11(21-14(22)23)12(17)18-8-19-13/h4-8H,1-3H3,(H,20,24)(H,21,23)(H2,17,18,19)
InChIKeyFTOXRZRPGMYHJC-UHFFFAOYSA-N
MW342.36 g/mol
LogP2.04
Rot. Bonds2

About tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate

tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate (PubChem CID 86691212) has the molecular formula C16H18N6O3 and a molecular weight of 342.36 g/mol. Its IUPAC name is tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
PubChem CID86691212
Molecular FormulaC16H18N6O3
Molecular Weight342.36 g/mol
Exact Mass342.14
IUPAC Nametert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate
SMILESCC(C)(C)OC(=O)Nc1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1
InChIInChI=1S/C16H18N6O3/c1-16(2,3)25-15(24)20-9-5-4-6-10(7-9)22-13-11(21-14(22)23)12(17)18-8-19-13/h4-8H,1-3H3,(H,20,24)(H,21,23)(H2,17,18,19)
InChIKeyFTOXRZRPGMYHJC-UHFFFAOYSA-N
XLogP2.04
TPSA127.92 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.36
LogP ≤ 52.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate?
The IUPAC name of tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate (CID 86691212) is tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate.
What is the SMILES notation for tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate?
The canonical SMILES for tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate is CC(C)(C)OC(=O)Nc1cccc(-n2c(=O)[nH]c3c(N)ncnc32)c1.
What is the InChIKey of tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate?
The InChIKey is FTOXRZRPGMYHJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N6O3/c1-16(2,3)25-15(24)20-9-5-4-6-10(7-9)22-13-11(21-14(22)23)12(17)18-8-19-13/h4-8H,1-3H3,(H,20,24)(H,21,23)(H2,17,18,19).
What are the key properties of tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate?
tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate has a molecular weight of 342.36 g/mol, XLogP of 2.04, 2 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[3-(6-amino-8-oxo-7H-purin-9-yl)phenyl]carbamate is sourced from PubChem (CID 86691212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).