1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate

C28H37FN4O12PS- — CID 145330875

About 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate

1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate (PubChem CID 145330875) has the molecular formula C28H37FN4O12PS- and a molecular weight of 703.66 g/mol. Its IUPAC name is 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate.

Molecular Properties

• Compound Name: 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate
• PubChem CID: 145330875
• Molecular Formula: C28H37FN4O12PS-
• Molecular Weight: 703.66 g/mol
• Exact Mass: 703.19
• IUPAC Name: 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate
• SMILES: CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OCOC(=O)CNC(=O)C(C)[S-])Oc1ccccc1
• InChI: InChI=1S/C28H38FN4O12PS/c1-16(2)43-25(37)17(3)32-46(39,45-19-9-7-6-8-10-19)42-14-20-23(41-15-40-22(35)13-30-24(36)18(4)47)28(5,29)26(44-20)33-12-11-21(34)31-27(33)38/h6-12,16-18,20,23,26,47H,13-15H2,1-5H3,(H,30,36)(H,32,39)(H,31,34,38)/p-1/t17-,18?,20+,23+,26+,28+,46-/m0/s1
• InChIKey: SDFJDIHWEMVNEU-MGRRSTLOSA-M
• XLogP: 1.23
• TPSA: 202.58 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 16
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	703.66
LogP ≤ 5	1.23
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'thiol_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate?

The IUPAC name of 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate (CID 145330875) is 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate.

What is the SMILES notation for 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate?

The canonical SMILES for 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate is CC(C)OC(=O)[C@H](C)N[P@](=O)(OC[C@H]1O[C@@H](n2ccc(=O)[nH]c2=O)[C@](C)(F)[C@@H]1OCOC(=O)CNC(=O)C(C)[S-])Oc1ccccc1.

What is the InChIKey of 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate?

The InChIKey is SDFJDIHWEMVNEU-MGRRSTLOSA-M. The full InChI is InChI=1S/C28H38FN4O12PS/c1-16(2)43-25(37)17(3)32-46(39,45-19-9-7-6-8-10-19)42-14-20-23(41-15-40-22(35)13-30-24(36)18(4)47)28(5,29)26(44-20)33-12-11-21(34)31-27(33)38/h6-12,16-18,20,23,26,47H,13-15H2,1-5H3,(H,30,36)(H,32,39)(H,31,34,38)/p-1/t17-,18?,20+,23+,26+,28+,46-/m0/s1.

What are the key properties of 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate?

1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate has a molecular weight of 703.66 g/mol, XLogP of 1.23, 16 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[2-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-4-methyl-2-[[[[(2S)-1-oxo-1-propan-2-yloxypropan-2-yl]amino]-phenoxyphosphoryl]oxymethyl]oxolan-3-yl]oxymethoxy]-2-oxoethyl]amino]-1-oxopropane-2-thiolate is sourced from PubChem (CID 145330875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).