propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate

C13H19N4O4S+ — CID 78208579

IUPACpropan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N4O4S/c1-7(2)21-8(18)6-22-12-14-10-9(15(12)3)11(19)17(5)13(20)16(10)4/h7,9H,6H2,1-5H3/q+1
InChIKeyIQRQUAOHSJXRER-UHFFFAOYSA-N
MW327.39 g/mol
LogP-0.03
Rot. Bonds3

About propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate

propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (PubChem CID 78208579) has the molecular formula C13H19N4O4S+ and a molecular weight of 327.39 g/mol. Its IUPAC name is propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
PubChem CID78208579
Molecular FormulaC13H19N4O4S+
Molecular Weight327.39 g/mol
Exact Mass327.11
IUPAC Namepropan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate
SMILESCC(C)OC(=O)CSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1
InChIInChI=1S/C13H19N4O4S/c1-7(2)21-8(18)6-22-12-14-10-9(15(12)3)11(19)17(5)13(20)16(10)4/h7,9H,6H2,1-5H3/q+1
InChIKeyIQRQUAOHSJXRER-UHFFFAOYSA-N
XLogP-0.03
TPSA82.29 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.39
LogP ≤ 5-0.03
H-Bond Donors ≤ 50
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 propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The IUPAC name of propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate (CID 78208579) is propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate.
What is the SMILES notation for propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The canonical SMILES for propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is CC(C)OC(=O)CSC1=[N+](C)C2C(=O)N(C)C(=O)N(C)C2=N1.
What is the InChIKey of propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
The InChIKey is IQRQUAOHSJXRER-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N4O4S/c1-7(2)21-8(18)6-22-12-14-10-9(15(12)3)11(19)17(5)13(20)16(10)4/h7,9H,6H2,1-5H3/q+1.
What are the key properties of propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate?
propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate has a molecular weight of 327.39 g/mol, XLogP of -0.03, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetate is sourced from PubChem (CID 78208579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).