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

C12H16N5O4S+ — CID 75269953

IUPAC2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCC(=O)CSC1=[N+](CC(N)=O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H15N5O4S/c1-6(18)5-22-11-14-9-8(17(11)4-7(13)19)10(20)16(3)12(21)15(9)2/h8H,4-5H2,1-3H3,(H-,13,19)/p+1
InChIKeyBGQLKQLAWYCJPE-UHFFFAOYSA-O
MW326.36 g/mol
LogP-1.53
Rot. Bonds4

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

2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide (PubChem CID 75269953) has the molecular formula C12H16N5O4S+ and a molecular weight of 326.36 g/mol. Its IUPAC name is 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide.

Molecular Properties

Compound Name2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide
PubChem CID75269953
Molecular FormulaC12H16N5O4S+
Molecular Weight326.36 g/mol
Exact Mass326.09
IUPAC Name2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide
SMILESCC(=O)CSC1=[N+](CC(N)=O)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C12H15N5O4S/c1-6(18)5-22-11-14-9-8(17(11)4-7(13)19)10(20)16(3)12(21)15(9)2/h8H,4-5H2,1-3H3,(H-,13,19)/p+1
InChIKeyBGQLKQLAWYCJPE-UHFFFAOYSA-O
XLogP-1.53
TPSA116.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 5-1.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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]acetamide?
The IUPAC name of 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide (CID 75269953) is 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide.
What is the SMILES notation for 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide?
The canonical SMILES for 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide is CC(=O)CSC1=[N+](CC(N)=O)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]acetamide?
The InChIKey is BGQLKQLAWYCJPE-UHFFFAOYSA-O. The full InChI is InChI=1S/C12H15N5O4S/c1-6(18)5-22-11-14-9-8(17(11)4-7(13)19)10(20)16(3)12(21)15(9)2/h8H,4-5H2,1-3H3,(H-,13,19)/p+1.
What are the key properties of 2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide?
2-[1,3-dimethyl-2,6-dioxo-8-(2-oxopropylsulfanyl)-5H-purin-7-ium-7-yl]acetamide has a molecular weight of 326.36 g/mol, XLogP of -1.53, 4 rotatable bonds, 1 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]acetamide is sourced from PubChem (CID 75269953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).