[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate

C66H85ClF4FeN9O20P2+2 — CID 161289504

About [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate (PubChem CID 161289504) has the molecular formula C66H85ClF4FeN9O20P2+2 and a molecular weight of 1553.69 g/mol. Its IUPAC name is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate.

Molecular Properties

• Compound Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate
• PubChem CID: 161289504
• Molecular Formula: C66H85ClF4FeN9O20P2+2
• Molecular Weight: 1553.69 g/mol
• Exact Mass: 1552.43
• IUPAC Name: [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate
• SMILES: CC(=O)/C=C(/C)[O-].CC(C)(C)OC(=O)O[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.CCN(CC)CC.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.[Fe+3]
• InChI: InChI=1S/C25H27F2N4O8P.C16H17ClNO4P.C14H19F2N3O6.C6H15N.C5H8O2.Fe/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-13(16(19)21-12-14-8-4-2-5-9-14)18-23(17,20)22-15-10-6-3-7-11-15;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21;1-4-7(5-2)6-3;1-4(6)3-5(2)7;/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-11,13H,12H2,1H3,(H,18,20);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21);4-6H2,1-3H3;3,6H,1-2H3;/q;;;;;+3/p-1/b;;;;4-3-;/t16-,19+,21-,23+,40?;13-,23?;7-,9+,10-;;;/m001.../s1
• InChIKey: VGDXMJAELGSOBN-HXBWNJSQSA-M
• XLogP: 8.63
• TPSA: 398.13 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 27
• Rotatable Bonds: 25
• Heavy Atoms: 103
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1553.69
LogP ≤ 5	8.63
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	27

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'phosphor', '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-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate?

The IUPAC name of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate (CID 161289504) is [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate.

What is the SMILES notation for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate?

The canonical SMILES for [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate is CC(=O)/C=C(/C)[O-].CC(C)(C)OC(=O)O[C@H]1[C@@H](CO)O[C@@H](n2ccc(N)nc2=O)C1(F)F.CCN(CC)CC.C[C@H](NP(=O)(Cl)Oc1ccccc1)C(=O)OCc1ccccc1.C[C@H](NP(=O)(OC[C@H]1O[C@@H](n2ccc(N)nc2=O)C(F)(F)[C@H]1O)Oc1ccccc1)C(=O)OCc1ccccc1.[Fe+3].

What is the InChIKey of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate?

The InChIKey is VGDXMJAELGSOBN-HXBWNJSQSA-M. The full InChI is InChI=1S/C25H27F2N4O8P.C16H17ClNO4P.C14H19F2N3O6.C6H15N.C5H8O2.Fe/c1-16(22(33)36-14-17-8-4-2-5-9-17)30-40(35,39-18-10-6-3-7-11-18)37-15-19-21(32)25(26,27)23(38-19)31-13-12-20(28)29-24(31)34;1-13(16(19)21-12-14-8-4-2-5-9-14)18-23(17,20)22-15-10-6-3-7-11-15;1-13(2,3)25-12(22)24-9-7(6-20)23-10(14(9,15)16)19-5-4-8(17)18-11(19)21;1-4-7(5-2)6-3;1-4(6)3-5(2)7;/h2-13,16,19,21,23,32H,14-15H2,1H3,(H,30,35)(H2,28,29,34);2-11,13H,12H2,1H3,(H,18,20);4-5,7,9-10,20H,6H2,1-3H3,(H2,17,18,21);4-6H2,1-3H3;3,6H,1-2H3;/q;;;;;+3/p-1/b;;;;4-3-;/t16-,19+,21-,23+,40?;13-,23?;7-,9+,10-;;;/m001.../s1.

What are the key properties of [(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate?

[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate has a molecular weight of 1553.69 g/mol, XLogP of 8.63, 25 rotatable bonds, 6 hydrogen bond donors, and 27 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-2-(hydroxymethyl)oxolan-3-yl] tert-butyl carbonate;benzyl (2S)-2-[[[(2R,3S,5R)-5-(4-amino-2-oxopyrimidin-1-yl)-4,4-difluoro-3-hydroxyoxolan-2-yl]methoxy-phenoxyphosphoryl]amino]propanoate;benzyl (2S)-2-[[chloro(phenoxy)phosphoryl]amino]propanoate;N,N-diethylethanamine;iron(3+);(Z)-4-oxopent-2-en-2-olate is sourced from PubChem (CID 161289504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).