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

C10H13N4O4S+ — CID 78204381

IUPAC2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
SMILESCN1C(=O)C2C(=NC(SCC(=O)O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H12N4O4S/c1-12-6-7(11-9(12)19-4-5(15)16)13(2)10(18)14(3)8(6)17/h6H,4H2,1-3H3/p+1
InChIKeyPKCLMLGXQYQTRM-UHFFFAOYSA-O
MW285.31 g/mol
LogP-0.89
Rot. Bonds2

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

2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid (PubChem CID 78204381) has the molecular formula C10H13N4O4S+ and a molecular weight of 285.31 g/mol. Its IUPAC name is 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid.

Molecular Properties

Compound Name2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
PubChem CID78204381
Molecular FormulaC10H13N4O4S+
Molecular Weight285.31 g/mol
Exact Mass285.07
IUPAC Name2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid
SMILESCN1C(=O)C2C(=NC(SCC(=O)O)=[N+]2C)N(C)C1=O
InChIInChI=1S/C10H12N4O4S/c1-12-6-7(11-9(12)19-4-5(15)16)13(2)10(18)14(3)8(6)17/h6H,4H2,1-3H3/p+1
InChIKeyPKCLMLGXQYQTRM-UHFFFAOYSA-O
XLogP-0.89
TPSA93.29 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.31
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The IUPAC name of 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid (CID 78204381) is 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid.
What is the SMILES notation for 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The canonical SMILES for 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid is CN1C(=O)C2C(=NC(SCC(=O)O)=[N+]2C)N(C)C1=O.
What is the InChIKey of 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
The InChIKey is PKCLMLGXQYQTRM-UHFFFAOYSA-O. The full InChI is InChI=1S/C10H12N4O4S/c1-12-6-7(11-9(12)19-4-5(15)16)13(2)10(18)14(3)8(6)17/h6H,4H2,1-3H3/p+1.
What are the key properties of 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid?
2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid has a molecular weight of 285.31 g/mol, XLogP of -0.89, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1,3,7-trimethyl-2,6-dioxo-5H-purin-7-ium-8-yl)sulfanyl]acetic acid is sourced from PubChem (CID 78204381), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).