2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine

C6H6N5O2S+ — CID 135788901

IUPAC2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine
SMILES[H]/N=C1/c2[nH]cnc2N=C(S(C)=O)[N+]1=O
InChIInChI=1S/C6H6N5O2S/c1-14(13)6-10-5-3(8-2-9-5)4(7)11(6)12/h2,7H,1H3,(H,8,9)/q+1/b7-4-
InChIKeyPDBRRWRVKWINNI-DAXSKMNVSA-N
MW212.21 g/mol
LogP-0.11
Rot. Bonds

About 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine

2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine (PubChem CID 135788901) has the molecular formula C6H6N5O2S+ and a molecular weight of 212.21 g/mol. Its IUPAC name is 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine.

Molecular Properties

Compound Name2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine
PubChem CID135788901
Molecular FormulaC6H6N5O2S+
Molecular Weight212.21 g/mol
Exact Mass212.02
IUPAC Name2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine
SMILES[H]/N=C1/c2[nH]cnc2N=C(S(C)=O)[N+]1=O
InChIInChI=1S/C6H6N5O2S/c1-14(13)6-10-5-3(8-2-9-5)4(7)11(6)12/h2,7H,1H3,(H,8,9)/q+1/b7-4-
InChIKeyPDBRRWRVKWINNI-DAXSKMNVSA-N
XLogP-0.11
TPSA102.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.21
LogP ≤ 5-0.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine?
The IUPAC name of 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine (CID 135788901) is 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine.
What is the SMILES notation for 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine?
The canonical SMILES for 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine is [H]/N=C1/c2[nH]cnc2N=C(S(C)=O)[N+]1=O.
What is the InChIKey of 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine?
The InChIKey is PDBRRWRVKWINNI-DAXSKMNVSA-N. The full InChI is InChI=1S/C6H6N5O2S/c1-14(13)6-10-5-3(8-2-9-5)4(7)11(6)12/h2,7H,1H3,(H,8,9)/q+1/b7-4-.
What are the key properties of 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine?
2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine has a molecular weight of 212.21 g/mol, XLogP of -0.11, 0 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylsulfinyl-1-oxo-7H-purin-1-ium-6-imine is sourced from PubChem (CID 135788901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).