N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide

C17H19N7O5S — CID 110171803

IUPACN,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide
SMILESCC(C)n1c(/N=C/N(C)C)nc2ncn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1=O
InChIInChI=1S/C17H19N7O5S/c1-11(2)23-16(25)14-15(20-17(23)19-9-21(3)4)18-10-22(14)30(28,29)13-7-5-12(6-8-13)24(26)27/h5-11H,1-4H3/b19-9+
InChIKeyGWLQGXONXFXROY-DJKKODMXSA-N
MW433.45 g/mol
LogP1.54
Rot. Bonds6

About N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide

N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide (PubChem CID 110171803) has the molecular formula C17H19N7O5S and a molecular weight of 433.45 g/mol. Its IUPAC name is N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide.

Molecular Properties

Compound NameN,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide
PubChem CID110171803
Molecular FormulaC17H19N7O5S
Molecular Weight433.45 g/mol
Exact Mass433.12
IUPAC NameN,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide
SMILESCC(C)n1c(/N=C/N(C)C)nc2ncn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1=O
InChIInChI=1S/C17H19N7O5S/c1-11(2)23-16(25)14-15(20-17(23)19-9-21(3)4)18-10-22(14)30(28,29)13-7-5-12(6-8-13)24(26)27/h5-11H,1-4H3/b19-9+
InChIKeyGWLQGXONXFXROY-DJKKODMXSA-N
XLogP1.54
TPSA145.59 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.45
LogP ≤ 51.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide?
The IUPAC name of N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide (CID 110171803) is N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide.
What is the SMILES notation for N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide?
The canonical SMILES for N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide is CC(C)n1c(/N=C/N(C)C)nc2ncn(S(=O)(=O)c3ccc([N+](=O)[O-])cc3)c2c1=O.
What is the InChIKey of N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide?
The InChIKey is GWLQGXONXFXROY-DJKKODMXSA-N. The full InChI is InChI=1S/C17H19N7O5S/c1-11(2)23-16(25)14-15(20-17(23)19-9-21(3)4)18-10-22(14)30(28,29)13-7-5-12(6-8-13)24(26)27/h5-11H,1-4H3/b19-9+.
What are the key properties of N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide?
N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide has a molecular weight of 433.45 g/mol, XLogP of 1.54, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[7-(4-nitrophenyl)sulfonyl-6-oxo-1-propan-2-ylpurin-2-yl]methanimidamide is sourced from PubChem (CID 110171803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).