pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate

C27H32F2N3O11P — CID 143412549

About pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate

pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate (PubChem CID 143412549) has the molecular formula C27H32F2N3O11P and a molecular weight of 643.53 g/mol. Its IUPAC name is pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate.

Molecular Properties

• Compound Name: pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate
• PubChem CID: 143412549
• Molecular Formula: C27H32F2N3O11P
• Molecular Weight: 643.53 g/mol
• Exact Mass: 643.17
• IUPAC Name: pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate
• SMILES: CCCCCOC(=O)Nc1ccn(CC2O[C@H](COP3(=O)OCCC(c4cc(F)cc(F)c4)O3)[C@H]3OC(=O)O[C@@]23C)c(=O)n1
• InChI: InChI=1S/C27H32F2N3O11P/c1-3-4-5-9-37-25(34)31-22-6-8-32(24(33)30-22)14-21-27(2)23(41-26(35)42-27)20(40-21)15-39-44(36)38-10-7-19(43-44)16-11-17(28)13-18(29)12-16/h6,8,11-13,19-21,23H,3-5,7,9-10,14-15H2,1-2H3,(H,30,31,33,34)/t19?,20-,21?,23-,27+,44?/m1/s1
• InChIKey: JBPIUINAADAGNZ-YNYAYLFTSA-N
• XLogP: 4.62
• TPSA: 162.74 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 11
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	643.53
LogP ≤ 5	4.62
H-Bond Donors ≤ 5	1
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 N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate?

The IUPAC name of pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate (CID 143412549) is pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate.

What is the SMILES notation for pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate?

The canonical SMILES for pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate is CCCCCOC(=O)Nc1ccn(CC2O[C@H](COP3(=O)OCCC(c4cc(F)cc(F)c4)O3)[C@H]3OC(=O)O[C@@]23C)c(=O)n1.

What is the InChIKey of pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate?

The InChIKey is JBPIUINAADAGNZ-YNYAYLFTSA-N. The full InChI is InChI=1S/C27H32F2N3O11P/c1-3-4-5-9-37-25(34)31-22-6-8-32(24(33)30-22)14-21-27(2)23(41-26(35)42-27)20(40-21)15-39-44(36)38-10-7-19(43-44)16-11-17(28)13-18(29)12-16/h6,8,11-13,19-21,23H,3-5,7,9-10,14-15H2,1-2H3,(H,30,31,33,34)/t19?,20-,21?,23-,27+,44?/m1/s1.

What are the key properties of pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate?

pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate has a molecular weight of 643.53 g/mol, XLogP of 4.62, 11 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for pentyl N-[1-[[(3aS,6R,6aR)-6-[[4-(3,5-difluorophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-2-oxo-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-4-yl]methyl]-2-oxopyrimidin-4-yl]carbamate is sourced from PubChem (CID 143412549), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).