5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

C8H6N4O2S — CID 135532300

IUPAC5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESC#CCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H6N4O2S/c1-2-3-12-5-4(15-8(12)14)6(13)11-7(9)10-5/h1H,3H2,(H3,9,10,11,13)
InChIKeyXMGYWWYPZFEURC-UHFFFAOYSA-N
MW222.23 g/mol
LogP-0.64
Rot. Bonds1

About 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione

5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (PubChem CID 135532300) has the molecular formula C8H6N4O2S and a molecular weight of 222.23 g/mol. Its IUPAC name is 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.

Molecular Properties

Compound Name5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
PubChem CID135532300
Molecular FormulaC8H6N4O2S
Molecular Weight222.23 g/mol
Exact Mass222.02
IUPAC Name5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione
SMILESC#CCn1c(=O)sc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C8H6N4O2S/c1-2-3-12-5-4(15-8(12)14)6(13)11-7(9)10-5/h1H,3H2,(H3,9,10,11,13)
InChIKeyXMGYWWYPZFEURC-UHFFFAOYSA-N
XLogP-0.64
TPSA93.77 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.23
LogP ≤ 5-0.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The IUPAC name of 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione (CID 135532300) is 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione.
What is the SMILES notation for 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The canonical SMILES for 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is C#CCn1c(=O)sc2c(=O)[nH]c(N)nc21.
What is the InChIKey of 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
The InChIKey is XMGYWWYPZFEURC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N4O2S/c1-2-3-12-5-4(15-8(12)14)6(13)11-7(9)10-5/h1H,3H2,(H3,9,10,11,13).
What are the key properties of 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione?
5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione has a molecular weight of 222.23 g/mol, XLogP of -0.64, 1 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-prop-2-ynyl-6H-[1,3]thiazolo[4,5-d]pyrimidine-2,7-dione is sourced from PubChem (CID 135532300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).