3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile

C12H13N6O2S+ — CID 75608940

IUPAC3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile
SMILESCN1C(=O)C2C(=NC(SCCC#N)=[N+]2CC#N)N(C)C1=O
InChIInChI=1S/C12H13N6O2S/c1-16-9-8(10(19)17(2)12(16)20)18(6-5-14)11(15-9)21-7-3-4-13/h8H,3,6-7H2,1-2H3/q+1
InChIKeyXAKXUGKAQPXPKJ-UHFFFAOYSA-N
MW305.34 g/mol
LogP-0.17
Rot. Bonds3

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

3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile (PubChem CID 75608940) has the molecular formula C12H13N6O2S+ and a molecular weight of 305.34 g/mol. Its IUPAC name is 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile.

Molecular Properties

Compound Name3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile
PubChem CID75608940
Molecular FormulaC12H13N6O2S+
Molecular Weight305.34 g/mol
Exact Mass305.08
IUPAC Name3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile
SMILESCN1C(=O)C2C(=NC(SCCC#N)=[N+]2CC#N)N(C)C1=O
InChIInChI=1S/C12H13N6O2S/c1-16-9-8(10(19)17(2)12(16)20)18(6-5-14)11(15-9)21-7-3-4-13/h8H,3,6-7H2,1-2H3/q+1
InChIKeyXAKXUGKAQPXPKJ-UHFFFAOYSA-N
XLogP-0.17
TPSA103.57 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.34
LogP ≤ 5-0.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile?
The IUPAC name of 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile (CID 75608940) is 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile.
What is the SMILES notation for 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile?
The canonical SMILES for 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile is CN1C(=O)C2C(=NC(SCCC#N)=[N+]2CC#N)N(C)C1=O.
What is the InChIKey of 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile?
The InChIKey is XAKXUGKAQPXPKJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N6O2S/c1-16-9-8(10(19)17(2)12(16)20)18(6-5-14)11(15-9)21-7-3-4-13/h8H,3,6-7H2,1-2H3/q+1.
What are the key properties of 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile?
3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile has a molecular weight of 305.34 g/mol, XLogP of -0.17, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[7-(cyanomethyl)-1,3-dimethyl-2,6-dioxo-5H-purin-7-ium-8-yl]sulfanyl]propanenitrile is sourced from PubChem (CID 75608940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).