S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

C21H31N2O9PS — CID 56834059

About S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate

S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (PubChem CID 56834059) has the molecular formula C21H31N2O9PS and a molecular weight of 518.53 g/mol. Its IUPAC name is S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• PubChem CID: 56834059
• Molecular Formula: C21H31N2O9PS
• Molecular Weight: 518.53 g/mol
• Exact Mass: 518.15
• IUPAC Name: S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate
• SMILES: C=CP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21
• InChI: InChI=1S/C21H31N2O9PS/c1-7-33(27,28-10-11-34-18(25)20(2,3)4)29-12-13-15-16(32-21(5,6)31-15)17(30-13)23-9-8-14(24)22-19(23)26/h7-9,13,15-17H,1,10-12H2,2-6H3,(H,22,24,26)/t13-,15-,16-,17-,33?/m1/s1
• InChIKey: LNLDYGRMIXLDOO-KPEZKKAASA-N
• XLogP: 2.63
• TPSA: 135.15 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 11
• Rotatable Bonds: 9
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.53
LogP ≤ 5	2.63
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thioester', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate (CID 56834059) is S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate.

What is the SMILES notation for S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The canonical SMILES for S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is C=CP(=O)(OCCSC(=O)C(C)(C)C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@@H]2OC(C)(C)O[C@@H]21.

What is the InChIKey of S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

The InChIKey is LNLDYGRMIXLDOO-KPEZKKAASA-N. The full InChI is InChI=1S/C21H31N2O9PS/c1-7-33(27,28-10-11-34-18(25)20(2,3)4)29-12-13-15-16(32-21(5,6)31-15)17(30-13)23-9-8-14(24)22-19(23)26/h7-9,13,15-17H,1,10-12H2,2-6H3,(H,22,24,26)/t13-,15-,16-,17-,33?/m1/s1.

What are the key properties of S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate?

S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate has a molecular weight of 518.53 g/mol, XLogP of 2.63, 9 rotatable bonds, 1 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-1-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methoxy-ethenylphosphoryl]oxyethyl] 2,2-dimethylpropanethioate is sourced from PubChem (CID 56834059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).