1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one

C20H25N3O5S — CID 27603576

About 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one (PubChem CID 27603576) has the molecular formula C20H25N3O5S and a molecular weight of 419.50 g/mol. Its IUPAC name is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

• Compound Name: 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
• PubChem CID: 27603576
• Molecular Formula: C20H25N3O5S
• Molecular Weight: 419.50 g/mol
• Exact Mass: 419.15
• IUPAC Name: 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one
• SMILES: CC[C@H](C)n1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S
• InChI: InChI=1S/C20H25N3O5S/c1-5-10(2)23-19(25)14(18(24)21-20(23)29)15-13-11(6-7-22(15)3)8-12-16(17(13)26-4)28-9-27-12/h8,10,15,25H,5-7,9H2,1-4H3,(H,21,24,29)/t10-,15+/m0/s1
• InChIKey: MWTJQNDRKHIUGV-ZUZCIYMTSA-N
• XLogP: 2.90
• TPSA: 88.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	419.50
LogP ≤ 5	2.90
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one?

The IUPAC name of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one (CID 27603576) is 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one.

What is the SMILES notation for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one?

The canonical SMILES for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one is CC[C@H](C)n1c(O)c([C@H]2c3c(cc4c(c3OC)OCO4)CCN2C)c(=O)[nH]c1=S.

What is the InChIKey of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one?

The InChIKey is MWTJQNDRKHIUGV-ZUZCIYMTSA-N. The full InChI is InChI=1S/C20H25N3O5S/c1-5-10(2)23-19(25)14(18(24)21-20(23)29)15-13-11(6-7-22(15)3)8-12-16(17(13)26-4)28-9-27-12/h8,10,15,25H,5-7,9H2,1-4H3,(H,21,24,29)/t10-,15+/m0/s1.

What are the key properties of 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one?

1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one has a molecular weight of 419.50 g/mol, XLogP of 2.90, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2S)-butan-2-yl]-6-hydroxy-5-[(5R)-4-methoxy-6-methyl-7,8-dihydro-5H-[1,3]dioxolo[4,5-g]isoquinolin-5-yl]-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 27603576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).