propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

C41H52F4N6O17P2 — CID 157425243

About propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate

propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (PubChem CID 157425243) has the molecular formula C41H52F4N6O17P2 and a molecular weight of 1038.83 g/mol. Its IUPAC name is propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

Molecular Properties

• Compound Name: propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• PubChem CID: 157425243
• Molecular Formula: C41H52F4N6O17P2
• Molecular Weight: 1038.83 g/mol
• Exact Mass: 1038.28
• IUPAC Name: propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate
• SMILES: CC(C)OC(=O)[C@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)C2O1.CC(C)OC(=O)[C@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C(F)(F)C2O1
• InChI: InChI=1S/C24H28F2N3O9P.C17H24F2N3O8P/c1-14(2)36-21(31)15(3)10-12-34-39(33)35-13-17-19(38-39)24(25,26)22(37-17)29-11-9-18(28-23(29)32)27-20(30)16-7-5-4-6-8-16;1-9(2)28-14(23)10(3)5-7-26-31(25)27-8-11-13(30-31)17(18,19)15(29-11)22-6-4-12(20)21-16(22)24/h4-9,11,14-15,17,19,22H,10,12-13H2,1-3H3,(H,27,28,30,32);4,6,9-11,13,15H,5,7-8H2,1-3H3,(H2,20,21,24)/t15-,17-,19?,22-,39?;10-,11-,13?,15-,31?/m11/s1
• InChIKey: BPWOTFYCHVULII-PVJKFBCLSA-N
• XLogP: 5.42
• TPSA: 285.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 16
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1038.83
LogP ≤ 5	5.42
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The IUPAC name of propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate (CID 157425243) is propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate.

What is the SMILES notation for propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The canonical SMILES for propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is CC(C)OC(=O)[C@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(N)nc3=O)C(F)(F)C2O1.CC(C)OC(=O)[C@H](C)CCOP1(=O)OC[C@H]2O[C@@H](n3ccc(NC(=O)c4ccccc4)nc3=O)C(F)(F)C2O1.

What is the InChIKey of propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

The InChIKey is BPWOTFYCHVULII-PVJKFBCLSA-N. The full InChI is InChI=1S/C24H28F2N3O9P.C17H24F2N3O8P/c1-14(2)36-21(31)15(3)10-12-34-39(33)35-13-17-19(38-39)24(25,26)22(37-17)29-11-9-18(28-23(29)32)27-20(30)16-7-5-4-6-8-16;1-9(2)28-14(23)10(3)5-7-26-31(25)27-8-11-13(30-31)17(18,19)15(29-11)22-6-4-12(20)21-16(22)24/h4-9,11,14-15,17,19,22H,10,12-13H2,1-3H3,(H,27,28,30,32);4,6,9-11,13,15H,5,7-8H2,1-3H3,(H2,20,21,24)/t15-,17-,19?,22-,39?;10-,11-,13?,15-,31?/m11/s1.

What are the key properties of propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate?

propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate has a molecular weight of 1038.83 g/mol, XLogP of 5.42, 16 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-amino-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate;propan-2-yl (2R)-4-[[(4aR,6R)-6-(4-benzamido-2-oxopyrimidin-1-yl)-7,7-difluoro-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]-2-methylbutanoate is sourced from PubChem (CID 157425243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).