trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium

C11H17N4OS+ — CID 135525298

IUPACtrimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium
SMILESCSc1nc2[nH]cc(C[N+](C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C11H16N4OS/c1-15(2,3)6-7-5-12-9-8(7)10(16)14-11(13-9)17-4/h5H,6H2,1-4H3,(H-,12,13,14,16)/p+1
InChIKeyTZYXRHWMJMZMQU-UHFFFAOYSA-O
MW253.35 g/mol
LogP1.18
Rot. Bonds3

About trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium

trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium (PubChem CID 135525298) has the molecular formula C11H17N4OS+ and a molecular weight of 253.35 g/mol. Its IUPAC name is trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium.

Molecular Properties

Compound Nametrimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium
PubChem CID135525298
Molecular FormulaC11H17N4OS+
Molecular Weight253.35 g/mol
Exact Mass253.11
IUPAC Nametrimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium
SMILESCSc1nc2[nH]cc(C[N+](C)(C)C)c2c(=O)[nH]1
InChIInChI=1S/C11H16N4OS/c1-15(2,3)6-7-5-12-9-8(7)10(16)14-11(13-9)17-4/h5H,6H2,1-4H3,(H-,12,13,14,16)/p+1
InChIKeyTZYXRHWMJMZMQU-UHFFFAOYSA-O
XLogP1.18
TPSA61.54 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.35
LogP ≤ 51.18
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium?
The IUPAC name of trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium (CID 135525298) is trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium.
What is the SMILES notation for trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium?
The canonical SMILES for trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium is CSc1nc2[nH]cc(C[N+](C)(C)C)c2c(=O)[nH]1.
What is the InChIKey of trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium?
The InChIKey is TZYXRHWMJMZMQU-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H16N4OS/c1-15(2,3)6-7-5-12-9-8(7)10(16)14-11(13-9)17-4/h5H,6H2,1-4H3,(H-,12,13,14,16)/p+1.
What are the key properties of trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium?
trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium has a molecular weight of 253.35 g/mol, XLogP of 1.18, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for trimethyl-[(2-methylsulfanyl-4-oxo-3,7-dihydropyrrolo[2,3-d]pyrimidin-5-yl)methyl]azanium is sourced from PubChem (CID 135525298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).