2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

C14H22N4O4S2 — CID 135599219

About 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (PubChem CID 135599219) has the molecular formula C14H22N4O4S2 and a molecular weight of 374.49 g/mol. Its IUPAC name is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

Molecular Properties

• Compound Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• PubChem CID: 135599219
• Molecular Formula: C14H22N4O4S2
• Molecular Weight: 374.49 g/mol
• Exact Mass: 374.11
• IUPAC Name: 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide
• SMILES: CC[C@@H](C)N(C(=O)CSc1nc(N)cc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C14H22N4O4S2/c1-3-9(2)18(10-4-5-24(21,22)8-10)13(20)7-23-14-16-11(15)6-12(19)17-14/h6,9-10H,3-5,7-8H2,1-2H3,(H3,15,16,17,19)/t9-,10-/m1/s1
• InChIKey: BYPUGJSYUMGSFY-NXEZZACHSA-N
• XLogP: 0.26
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 24
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	374.49
LogP ≤ 5	0.26
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The IUPAC name of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide (CID 135599219) is 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide.

What is the SMILES notation for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The canonical SMILES for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is CC[C@@H](C)N(C(=O)CSc1nc(N)cc(=O)[nH]1)[C@@H]1CCS(=O)(=O)C1.

What is the InChIKey of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

The InChIKey is BYPUGJSYUMGSFY-NXEZZACHSA-N. The full InChI is InChI=1S/C14H22N4O4S2/c1-3-9(2)18(10-4-5-24(21,22)8-10)13(20)7-23-14-16-11(15)6-12(19)17-14/h6,9-10H,3-5,7-8H2,1-2H3,(H3,15,16,17,19)/t9-,10-/m1/s1.

What are the key properties of 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide?

2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide has a molecular weight of 374.49 g/mol, XLogP of 0.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(4-amino-6-oxo-1H-pyrimidin-2-yl)sulfanyl]-N-[(2R)-butan-2-yl]-N-[(3R)-1,1-dioxothiolan-3-yl]acetamide is sourced from PubChem (CID 135599219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).