pentyl 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-dioxopyrimidine-1-carboxylate

C28H39FN3O11P — CID 155547460

About pentyl 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-dioxopyrimidine-1-carboxylate

pentyl 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-dioxopyrimidine-1-carboxylate (PubChem CID 155547460) has the molecular formula C28H39FN3O11P and a molecular weight of 643.60 g/mol. Its IUPAC name is pentyl 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-dioxopyrimidine-1-carboxylate.

Molecular Properties

• Compound Name: pentyl 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-dioxopyrimidine-1-carboxylate
• PubChem CID: 155547460
• Molecular Formula: C28H39FN3O11P
• Molecular Weight: 643.60 g/mol
• Exact Mass: 643.23
• IUPAC Name: pentyl 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-dioxopyrimidine-1-carboxylate
• SMILES: CCCCCOC(=O)n1c(=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/C28H39FN3O11P/c1-6-7-11-16-39-27(37)32-22(33)14-15-31(26(32)36)25-28(5,29)23(34)21(42-25)17-40-44(38,43-20-12-9-8-10-13-20)30-19(4)24(35)41-18(2)3/h8-10,12-15,18-19,21,23,25,34H,6-7,11,16-17H2,1-5H3,(H,30,38)/t19-,21+,23+,25+,28+,44-/m0/s1
• InChIKey: DAEYNRYGQZBPHQ-OEDGJYFXSA-N
• XLogP: 3.30
• TPSA: 173.62 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.60
LogP ≤ 5	3.30
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of pentyl 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-dioxopyrimidine-1-carboxylate?

The IUPAC name of pentyl 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-dioxopyrimidine-1-carboxylate (CID 155547460) is pentyl 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-dioxopyrimidine-1-carboxylate.

What is the SMILES notation for pentyl 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-dioxopyrimidine-1-carboxylate?

The canonical SMILES for pentyl 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-dioxopyrimidine-1-carboxylate is CCCCCOC(=O)n1c(=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 pentyl 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-dioxopyrimidine-1-carboxylate?

The InChIKey is DAEYNRYGQZBPHQ-OEDGJYFXSA-N. The full InChI is InChI=1S/C28H39FN3O11P/c1-6-7-11-16-39-27(37)32-22(33)14-15-31(26(32)36)25-28(5,29)23(34)21(42-25)17-40-44(38,43-20-12-9-8-10-13-20)30-19(4)24(35)41-18(2)3/h8-10,12-15,18-19,21,23,25,34H,6-7,11,16-17H2,1-5H3,(H,30,38)/t19-,21+,23+,25+,28+,44-/m0/s1.

What are the key properties of pentyl 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-dioxopyrimidine-1-carboxylate?

pentyl 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-dioxopyrimidine-1-carboxylate has a molecular weight of 643.60 g/mol, XLogP of 3.30, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl 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-dioxopyrimidine-1-carboxylate is sourced from PubChem (CID 155547460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).