4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one

C16H18F2N6O4S4 — CID 91827990

About 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one

4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one (PubChem CID 91827990) has the molecular formula C16H18F2N6O4S4 and a molecular weight of 524.62 g/mol. Its IUPAC name is 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one.

Molecular Properties

• Compound Name: 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
• PubChem CID: 91827990
• Molecular Formula: C16H18F2N6O4S4
• Molecular Weight: 524.62 g/mol
• Exact Mass: 524.02
• IUPAC Name: 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one
• SMILES: Nc1nc(=O)n([C@@H]2CS[C@H](CSSC[C@@H]3O[C@H](n4cc(F)c(N)nc4=O)CS3)O2)cc1F
• InChI: InChI=1S/C16H18F2N6O4S4/c17-7-1-23(15(25)21-13(7)19)9-3-29-11(27-9)5-31-32-6-12-28-10(4-30-12)24-2-8(18)14(20)22-16(24)26/h1-2,9-12H,3-6H2,(H2,19,21,25)(H2,20,22,26)/t9-,10-,11+,12+/m0/s1
• InChIKey: UGUCHLLKYOAVNO-NNYUYHANSA-N
• XLogP: 1.50
• TPSA: 140.28 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	524.62
LogP ≤ 5	1.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?

The IUPAC name of 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one (CID 91827990) is 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one.

What is the SMILES notation for 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?

The canonical SMILES for 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one is Nc1nc(=O)n([C@@H]2CS[C@H](CSSC[C@@H]3O[C@H](n4cc(F)c(N)nc4=O)CS3)O2)cc1F.

What is the InChIKey of 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?

The InChIKey is UGUCHLLKYOAVNO-NNYUYHANSA-N. The full InChI is InChI=1S/C16H18F2N6O4S4/c17-7-1-23(15(25)21-13(7)19)9-3-29-11(27-9)5-31-32-6-12-28-10(4-30-12)24-2-8(18)14(20)22-16(24)26/h1-2,9-12H,3-6H2,(H2,19,21,25)(H2,20,22,26)/t9-,10-,11+,12+/m0/s1.

What are the key properties of 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one?

4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one has a molecular weight of 524.62 g/mol, XLogP of 1.50, 7 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-amino-1-[(2R,5S)-2-[[[(2R,5S)-5-(4-amino-5-fluoro-2-oxopyrimidin-1-yl)-1,3-oxathiolan-2-yl]methyldisulfanyl]methyl]-1,3-oxathiolan-5-yl]-5-fluoropyrimidin-2-one is sourced from PubChem (CID 91827990), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).