1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione

C17H29FN2O5PS3Si+ — CID 174057066

About 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione

1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione (PubChem CID 174057066) has the molecular formula C17H29FN2O5PS3Si+ and a molecular weight of 515.69 g/mol. Its IUPAC name is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
• PubChem CID: 174057066
• Molecular Formula: C17H29FN2O5PS3Si+
• Molecular Weight: 515.69 g/mol
• Exact Mass: 515.07
• IUPAC Name: 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione
• SMILES: CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O[P+]1(S)SCCS1
• InChI: InChI=1S/C17H28FN2O5PS3Si/c1-17(2,3)30(4,5)23-10-11-14(25-26(27)28-8-9-29-26)13(18)15(24-11)20-7-6-12(21)19-16(20)22/h6-7,11,13-15,27H,8-10H2,1-5H3/p+1/t11-,13-,14-,15-/m1/s1
• InChIKey: SIUKXZSXJQSQSQ-NMFUWQPSSA-O
• XLogP: 4.27
• TPSA: 82.55 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	515.69
LogP ≤ 5	4.27
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione (CID 174057066) is 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione is CC(C)(C)[Si](C)(C)OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@H](F)[C@@H]1O[P+]1(S)SCCS1.

What is the InChIKey of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?

The InChIKey is SIUKXZSXJQSQSQ-NMFUWQPSSA-O. The full InChI is InChI=1S/C17H28FN2O5PS3Si/c1-17(2,3)30(4,5)23-10-11-14(25-26(27)28-8-9-29-26)13(18)15(24-11)20-7-6-12(21)19-16(20)22/h6-7,11,13-15,27H,8-10H2,1-5H3/p+1/t11-,13-,14-,15-/m1/s1.

What are the key properties of 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione?

1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione has a molecular weight of 515.69 g/mol, XLogP of 4.27, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R,3R,4R,5R)-5-[[tert-butyl(dimethyl)silyl]oxymethyl]-3-fluoro-4-[(2-sulfanyl-1,3,2-dithiaphospholan-2-ium-2-yl)oxy]oxolan-2-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 174057066), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).