2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione

C7H6N8O2S — CID 137288293

IUPAC2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESNn1c(-n2cc3c(=O)[nH]c(=O)[nH]c3n2)n[nH]c1=S
InChIInChI=1S/C7H6N8O2S/c8-15-6(11-12-7(15)18)14-1-2-3(13-14)9-5(17)10-4(2)16/h1H,8H2,(H,12,18)(H2,9,10,13,16,17)
InChIKeyBFNAAOQJXBEKDF-UHFFFAOYSA-N
MW266.25 g/mol
LogP-1.63
Rot. Bonds1

About 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione

2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione (PubChem CID 137288293) has the molecular formula C7H6N8O2S and a molecular weight of 266.25 g/mol. Its IUPAC name is 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione.

Molecular Properties

Compound Name2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
PubChem CID137288293
Molecular FormulaC7H6N8O2S
Molecular Weight266.25 g/mol
Exact Mass266.03
IUPAC Name2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione
SMILESNn1c(-n2cc3c(=O)[nH]c(=O)[nH]c3n2)n[nH]c1=S
InChIInChI=1S/C7H6N8O2S/c8-15-6(11-12-7(15)18)14-1-2-3(13-14)9-5(17)10-4(2)16/h1H,8H2,(H,12,18)(H2,9,10,13,16,17)
InChIKeyBFNAAOQJXBEKDF-UHFFFAOYSA-N
XLogP-1.63
TPSA143.17 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.25
LogP ≤ 5-1.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The IUPAC name of 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione (CID 137288293) is 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione.
What is the SMILES notation for 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The canonical SMILES for 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione is Nn1c(-n2cc3c(=O)[nH]c(=O)[nH]c3n2)n[nH]c1=S.
What is the InChIKey of 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
The InChIKey is BFNAAOQJXBEKDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6N8O2S/c8-15-6(11-12-7(15)18)14-1-2-3(13-14)9-5(17)10-4(2)16/h1H,8H2,(H,12,18)(H2,9,10,13,16,17).
What are the key properties of 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione?
2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione has a molecular weight of 266.25 g/mol, XLogP of -1.63, 1 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-amino-5-sulfanylidene-1H-1,2,4-triazol-3-yl)-7H-pyrazolo[3,4-d]pyrimidine-4,6-dione is sourced from PubChem (CID 137288293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).