propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C35H44F2N8O15P2 — CID 123638533

About propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 123638533) has the molecular formula C35H44F2N8O15P2 and a molecular weight of 916.72 g/mol. Its IUPAC name is propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 123638533
• Molecular Formula: C35H44F2N8O15P2
• Molecular Weight: 916.72 g/mol
• Exact Mass: 916.24
• IUPAC Name: propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(Oc3cccc(OP(=O)(NC(C)C(=O)OC(C)C)OCC4OC(n5ccc(=O)[nH]c5=O)C(C)(F)C4O)c3)OC2C1(C)F
• InChI: InChI=1S/C35H44F2N8O15P2/c1-7-52-28-24-27(41-32(38)42-28)45(16-39-24)31-35(6,37)26-22(57-31)15-54-62(51,60-26)59-20-10-8-9-19(13-20)58-61(50,43-18(4)29(48)55-17(2)3)53-14-21-25(47)34(5,36)30(56-21)44-12-11-23(46)40-33(44)49/h8-13,16-18,21-22,25-26,30-31,47H,7,14-15H2,1-6H3,(H,43,50)(H2,38,41,42)(H,40,46,49)
• InChIKey: XVSJRNYCQRRSQO-UHFFFAOYSA-N
• XLogP: 3.01
• TPSA: 291.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	916.72
LogP ≤ 5	3.01
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 123638533) is propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2C1OC2COP(=O)(Oc3cccc(OP(=O)(NC(C)C(=O)OC(C)C)OCC4OC(n5ccc(=O)[nH]c5=O)C(C)(F)C4O)c3)OC2C1(C)F.

What is the InChIKey of propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is XVSJRNYCQRRSQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H44F2N8O15P2/c1-7-52-28-24-27(41-32(38)42-28)45(16-39-24)31-35(6,37)26-22(57-31)15-54-62(51,60-26)59-20-10-8-9-19(13-20)58-61(50,43-18(4)29(48)55-17(2)3)53-14-21-25(47)34(5,36)30(56-21)44-12-11-23(46)40-33(44)49/h8-13,16-18,21-22,25-26,30-31,47H,7,14-15H2,1-6H3,(H,43,50)(H2,38,41,42)(H,40,46,49).

What are the key properties of propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 916.72 g/mol, XLogP of 3.01, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[[3-[[6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]phenoxy]-[[5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123638533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).