2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate

C16H16N6O4 — CID 72710890

IUPAC2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate
SMILESCCn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)nc([O-])c21
InChIInChI=1S/C16H16N6O4/c1-2-21-7-22(14-12(21)15(26)20-16(18)19-14)6-11(24)8-3-4-10(23)9(5-8)13(17)25/h3-5,7H,2,6H2,1H3,(H5-,17,18,19,20,23,24,25,26)
InChIKeyKRZJFMDRRSCLKH-UHFFFAOYSA-N
MW356.34 g/mol
LogP-0.92
Rot. Bonds5

About 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate

2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate (PubChem CID 72710890) has the molecular formula C16H16N6O4 and a molecular weight of 356.34 g/mol. Its IUPAC name is 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate.

Molecular Properties

Compound Name2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate
PubChem CID72710890
Molecular FormulaC16H16N6O4
Molecular Weight356.34 g/mol
Exact Mass356.12
IUPAC Name2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate
SMILESCCn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)nc([O-])c21
InChIInChI=1S/C16H16N6O4/c1-2-21-7-22(14-12(21)15(26)20-16(18)19-14)6-11(24)8-3-4-10(23)9(5-8)13(17)25/h3-5,7H,2,6H2,1H3,(H5-,17,18,19,20,23,24,25,26)
InChIKeyKRZJFMDRRSCLKH-UHFFFAOYSA-N
XLogP-0.92
TPSA164.06 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.34
LogP ≤ 5-0.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate?
The IUPAC name of 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate (CID 72710890) is 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate.
What is the SMILES notation for 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate?
The canonical SMILES for 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate is CCn1c[n+](CC(=O)c2ccc(O)c(C(N)=O)c2)c2nc(N)nc([O-])c21.
What is the InChIKey of 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate?
The InChIKey is KRZJFMDRRSCLKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N6O4/c1-2-21-7-22(14-12(21)15(26)20-16(18)19-14)6-11(24)8-3-4-10(23)9(5-8)13(17)25/h3-5,7H,2,6H2,1H3,(H5-,17,18,19,20,23,24,25,26).
What are the key properties of 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate?
2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate has a molecular weight of 356.34 g/mol, XLogP of -0.92, 5 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-9-[2-(3-carbamoyl-4-hydroxyphenyl)-2-oxoethyl]-7-ethylpurin-9-ium-6-olate is sourced from PubChem (CID 72710890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).