[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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate

C30H42FN4O13P — CID 135197855

About [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate

[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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate (PubChem CID 135197855) has the molecular formula C30H42FN4O13P and a molecular weight of 716.65 g/mol. Its IUPAC name is [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate.

Molecular Properties

• Compound Name: [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate
• PubChem CID: 135197855
• Molecular Formula: C30H42FN4O13P
• Molecular Weight: 716.65 g/mol
• Exact Mass: 716.25
• IUPAC Name: [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate
• SMILES: COC(O)N1CCC[C@H]1C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=O)(N[C@@H](C)C(=O)OC(C)C)Oc3ccccc3)[C@@H](O)[C@@]2(C)F)c1=O
• InChI: InChI=1S/C30H42FN4O13P/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/h6-8,10-11,13,15,18-19,21-22,24,27,29,37,41H,9,12,14,16-17H2,1-5H3,(H,32,42)/t19-,21-,22+,24+,27+,29?,30+,49?/m0/s1
• InChIKey: GTGZOCYDXJNRPO-NYFPVCNQSA-N
• XLogP: 1.02
• TPSA: 206.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 15
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.65
LogP ≤ 5	1.02
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate?

The IUPAC name of [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate (CID 135197855) is [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate.

What is the SMILES notation for [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate?

The canonical SMILES for [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate is COC(O)N1CCC[C@H]1C(=O)OCn1c(=O)ccn([C@@H]2O[C@H](COP(=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 [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate?

The InChIKey is GTGZOCYDXJNRPO-NYFPVCNQSA-N. The full InChI is InChI=1S/C30H42FN4O13P/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/h6-8,10-11,13,15,18-19,21-22,24,27,29,37,41H,9,12,14,16-17H2,1-5H3,(H,32,42)/t19-,21-,22+,24+,27+,29?,30+,49?/m0/s1.

What are the key properties of [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate?

[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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate has a molecular weight of 716.65 g/mol, XLogP of 1.02, 15 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for [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 (2S)-1-[hydroxy(methoxy)methyl]pyrrolidine-2-carboxylate is sourced from PubChem (CID 135197855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).