2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

C30H40FN4O13P — CID 149452629

About 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate

2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (PubChem CID 149452629) has the molecular formula C30H40FN4O13P and a molecular weight of 714.64 g/mol. Its IUPAC name is 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

Molecular Properties

• Compound Name: 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• PubChem CID: 149452629
• Molecular Formula: C30H40FN4O13P
• Molecular Weight: 714.64 g/mol
• Exact Mass: 714.23
• IUPAC Name: 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate
• SMILES: COC(=O)N1CCC[C@H]1C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O
• InChI: InChI=1S/C30H40FN4O13P/c1-18(2)46-25(38)19(3)32-49(42,48-20-10-7-6-8-11-20)45-16-22-24(37)30(4,31)27(47-22)34-15-13-23(36)35(28(34)40)17-44-26(39)21-12-9-14-33(21)29(41)43-5/h6-8,10-11,13,15,18-19,21-22,24,27,37H,9,12,14,16-17H2,1-5H3,(H,32,42)/t19-,21-,22+,24+,27+,30+,49+/m0/s1
• InChIKey: YXYCXMWNTITGLI-PWUHWELGSA-N
• XLogP: 1.86
• TPSA: 203.16 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 15
• Rotatable Bonds: 13
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	714.64
LogP ≤ 5	1.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	15

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 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The IUPAC name of 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate (CID 149452629) is 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate.

What is the SMILES notation for 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The canonical SMILES for 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is COC(=O)N1CCC[C@H]1C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](CO[P@](=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O.

What is the InChIKey of 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

The InChIKey is YXYCXMWNTITGLI-PWUHWELGSA-N. The full InChI is InChI=1S/C30H40FN4O13P/c1-18(2)46-25(38)19(3)32-49(42,48-20-10-7-6-8-11-20)45-16-22-24(37)30(4,31)27(47-22)34-15-13-23(36)35(28(34)40)17-44-26(39)21-12-9-14-33(21)29(41)43-5/h6-8,10-11,13,15,18-19,21-22,24,27,37H,9,12,14,16-17H2,1-5H3,(H,32,42)/t19-,21-,22+,24+,27+,30+,49+/m0/s1.

What are the key properties of 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate?

2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate has a molecular weight of 714.64 g/mol, XLogP of 1.86, 13 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 2-O-[[3-[(2R,3R,4R,5R)-3-fluoro-4-hydroxy-3-methyl-5-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-2-yl]-2,6-dioxopyrimidin-1-yl]methyl] 1-O-methyl (2S)-pyrrolidine-1,2-dicarboxylate is sourced from PubChem (CID 149452629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).