[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium

C16H17N6O4+ — CID 58312063

IUPAC[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O
InChIInChI=1S/C16H16N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26/h4-7,9H,8H2,1-3H3/p+1
InChIKeyXWEYRJMNNSEAQK-UHFFFAOYSA-O
MW357.35 g/mol
LogP0.11
Rot. Bonds4

About [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium

[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium (PubChem CID 58312063) has the molecular formula C16H17N6O4+ and a molecular weight of 357.35 g/mol. Its IUPAC name is [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium.

Molecular Properties

Compound Name[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
PubChem CID58312063
Molecular FormulaC16H17N6O4+
Molecular Weight357.35 g/mol
Exact Mass357.13
IUPAC Name[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium
SMILESCn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O
InChIInChI=1S/C16H16N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26/h4-7,9H,8H2,1-3H3/p+1
InChIKeyXWEYRJMNNSEAQK-UHFFFAOYSA-O
XLogP0.11
TPSA111.00 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.35
LogP ≤ 50.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,4-dimethylphenyl)acetamide
CID 775363
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3,5-dimethylphenyl)acetamide
CID 718049
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-phenylacetamide;yttrium
CID 88570004
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 1150897
N-(4-cyanophenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
CID 743810
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(4-ethynylphenyl)acetamide
CID 164524269
methyl 4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]benzoate
CID 1116268
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(9H-fluoren-2-yl)acetamide
CID 26889875
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-propan-2-ylacetamide
CID 694655
4-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]-N,N-dimethylbenzamide
CID 7856329
2-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-[4-[(Z)-1-sulfanylprop-1-enyl]phenyl]acetamide
CID 146549650
3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-N-(3-sulfamoylphenyl)propanamide
CID 25390507

Frequently Asked Questions

What is the IUPAC name of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium?
The IUPAC name of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium (CID 58312063) is [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium.
What is the SMILES notation for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium?
The canonical SMILES for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium is Cn1c(=O)c2c(ncn2CC(=O)Nc2cccc([N+](C)=O)c2)n(C)c1=O.
What is the InChIKey of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium?
The InChIKey is XWEYRJMNNSEAQK-UHFFFAOYSA-O. The full InChI is InChI=1S/C16H16N6O4/c1-19-14-13(15(24)20(2)16(19)25)22(9-17-14)8-12(23)18-10-5-4-6-11(7-10)21(3)26/h4-7,9H,8H2,1-3H3/p+1.
What are the key properties of [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium?
[3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium has a molecular weight of 357.35 g/mol, XLogP of 0.11, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetyl]amino]phenyl]-methyl-oxoazanium is sourced from PubChem (CID 58312063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).