2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile

C12H14N5O3S+ — CID 75608941

IUPAC2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile
SMILESCC(=O)CSC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H14N5O3S/c1-7(18)6-21-11-14-9-8(17(11)5-4-13)10(19)16(3)12(20)15(9)2/h8H,5-6H2,1-3H3/q+1
InChIKeyGSLPLVGPAIADNJ-UHFFFAOYSA-N
MW308.34 g/mol
LogP-0.49
Rot. Bonds3

About 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile

2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile (PubChem CID 75608941) has the molecular formula C12H14N5O3S+ and a molecular weight of 308.34 g/mol. Its IUPAC name is 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile.

Molecular Properties

Compound Name2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile
PubChem CID75608941
Molecular FormulaC12H14N5O3S+
Molecular Weight308.34 g/mol
Exact Mass308.08
IUPAC Name2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile
SMILESCC(=O)CSC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H14N5O3S/c1-7(18)6-21-11-14-9-8(17(11)5-4-13)10(19)16(3)12(20)15(9)2/h8H,5-6H2,1-3H3/q+1
InChIKeyGSLPLVGPAIADNJ-UHFFFAOYSA-N
XLogP-0.49
TPSA96.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.34
LogP ≤ 5-0.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile?
The IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile (CID 75608941) is 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile.
What is the SMILES notation for 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile?
The canonical SMILES for 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile is CC(=O)CSC1=[N+](CC#N)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile?
The InChIKey is GSLPLVGPAIADNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14N5O3S/c1-7(18)6-21-11-14-9-8(17(11)5-4-13)10(19)16(3)12(20)15(9)2/h8H,5-6H2,1-3H3/q+1.
What are the key properties of 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile?
2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile has a molecular weight of 308.34 g/mol, XLogP of -0.49, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetonitrile is sourced from PubChem (CID 75608941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).