[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate

C44H59F7N8O15S2 — CID 167559307

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate (PubChem CID 167559307) has the molecular formula C44H59F7N8O15S2 and a molecular weight of 1137.12 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate
• PubChem CID: 167559307
• Molecular Formula: C44H59F7N8O15S2
• Molecular Weight: 1137.12 g/mol
• Exact Mass: 1136.34
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate
• SMILES: CCCCCC(NC(=O)CSCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)C(C)=O.CCCCCC(NC(=O)CSCC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)C(F)(F)F)nc2=O)C(F)(F)[C@H]1O)C(C)=O
• InChI: InChI=1S/C23H29F5N4O8S.C21H30F2N4O7S/c1-3-4-5-6-13(12(2)33)29-16(34)10-41-11-17(35)39-9-14-18(36)22(24,25)20(40-14)32-8-7-15(31-21(32)38)30-19(37)23(26,27)28;1-3-4-5-6-13(12(2)28)25-16(29)10-35-11-17(30)33-9-14-18(31)21(22,23)19(34-14)27-8-7-15(24)26-20(27)32/h7-8,13-14,18,20,36H,3-6,9-11H2,1-2H3,(H,29,34)(H,30,31,37,38);7-8,13-14,18-19,31H,3-6,9-11H2,1-2H3,(H,25,29)(H2,24,26,32)/t13?,14-,18+,20-;13?,14-,18+,19-/m11/s1
• InChIKey: DKZZVMCICCEVRP-RMEVUGNESA-N
• XLogP: 2.22
• TPSA: 328.76 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1137.12
LogP ≤ 5	2.22
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate (CID 167559307) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate is CCCCCC(NC(=O)CSCC(=O)OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)C(C)=O.CCCCCC(NC(=O)CSCC(=O)OC[C@H]1O[C@@H](n2ccc(NC(=O)C(F)(F)F)nc2=O)C(F)(F)[C@H]1O)C(C)=O.

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate?

The InChIKey is DKZZVMCICCEVRP-RMEVUGNESA-N. The full InChI is InChI=1S/C23H29F5N4O8S.C21H30F2N4O7S/c1-3-4-5-6-13(12(2)33)29-16(34)10-41-11-17(35)39-9-14-18(36)22(24,25)20(40-14)32-8-7-15(31-21(32)38)30-19(37)23(26,27)28;1-3-4-5-6-13(12(2)28)25-16(29)10-35-11-17(30)33-9-14-18(31)21(22,23)19(34-14)27-8-7-15(24)26-20(27)32/h7-8,13-14,18,20,36H,3-6,9-11H2,1-2H3,(H,29,34)(H,30,31,37,38);7-8,13-14,18-19,31H,3-6,9-11H2,1-2H3,(H,25,29)(H2,24,26,32)/t13?,14-,18+,20-;13?,14-,18+,19-/m11/s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate has a molecular weight of 1137.12 g/mol, XLogP of 2.22, 27 rotatable bonds, 6 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate;[(2R,3S,5R)-4,4-difluoro-3-hydroxy-5-[2-oxo-4-[(2,2,2-trifluoroacetyl)amino]pyrimidin-1-yl]oxolan-2-yl]methyl 2-[2-oxo-2-(2-oxooctan-3-ylamino)ethyl]sulfanylacetate is sourced from PubChem (CID 167559307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).