methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

C35H46FN4O23P — CID 100950976

About methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate

methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (PubChem CID 100950976) has the molecular formula C35H46FN4O23P and a molecular weight of 940.73 g/mol. Its IUPAC name is methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

Molecular Properties

• Compound Name: methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• PubChem CID: 100950976
• Molecular Formula: C35H46FN4O23P
• Molecular Weight: 940.73 g/mol
• Exact Mass: 940.23
• IUPAC Name: methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate
• SMILES: COC(=O)[C@@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1F
• InChI: InChI=1S/C35H46FN4O23P/c1-14(41)37-24-10-11-40(34(50)39-24)32-30(60-21(8)48)27(58-19(6)46)23(61-32)13-55-64(51,52)63-35(33(49)53-9)31(36)29(59-20(7)47)25(38-15(2)42)28(62-35)26(57-18(5)45)22(56-17(4)44)12-54-16(3)43/h10-11,22-23,25-32H,12-13H2,1-9H3,(H,38,42)(H,51,52)(H,37,39,41,50)/t22-,23-,25+,26-,27-,28-,29-,30-,31-,32-,35-/m1/s1
• InChIKey: WUWWUNLVVIJDFY-UORJDJRBSA-N
• XLogP: -1.43
• TPSA: 351.41 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 18
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	940.73
LogP ≤ 5	-1.43
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The IUPAC name of methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate (CID 100950976) is methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate.

What is the SMILES notation for methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The canonical SMILES for methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is COC(=O)[C@@]1(OP(=O)(O)OC[C@H]2O[C@@H](n3ccc(NC(C)=O)nc3=O)[C@H](OC(C)=O)[C@@H]2OC(C)=O)O[C@@H]([C@H](OC(C)=O)[C@@H](COC(C)=O)OC(C)=O)[C@H](NC(C)=O)[C@@H](OC(C)=O)[C@H]1F.

What is the InChIKey of methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

The InChIKey is WUWWUNLVVIJDFY-UORJDJRBSA-N. The full InChI is InChI=1S/C35H46FN4O23P/c1-14(41)37-24-10-11-40(34(50)39-24)32-30(60-21(8)48)27(58-19(6)46)23(61-32)13-55-64(51,52)63-35(33(49)53-9)31(36)29(59-20(7)47)25(38-15(2)42)28(62-35)26(57-18(5)45)22(56-17(4)44)12-54-16(3)43/h10-11,22-23,25-32H,12-13H2,1-9H3,(H,38,42)(H,51,52)(H,37,39,41,50)/t22-,23-,25+,26-,27-,28-,29-,30-,31-,32-,35-/m1/s1.

What are the key properties of methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate?

methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate has a molecular weight of 940.73 g/mol, XLogP of -1.43, 18 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for methyl (2S,3R,4R,5S,6R)-5-acetamido-2-[[(2R,3R,4R,5R)-5-(4-acetamido-2-oxopyrimidin-1-yl)-3,4-diacetyloxyoxolan-2-yl]methoxy-hydroxyphosphoryl]oxy-4-acetyloxy-3-fluoro-6-[(1S,2R)-1,2,3-triacetyloxypropyl]oxane-2-carboxylate is sourced from PubChem (CID 100950976), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).