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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C35H45FN8O15P2 — CID 123680610

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)-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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 123680610) has the molecular formula C35H45FN8O15P2 and a molecular weight of 898.73 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)-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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 123680610
• Molecular Formula: C35H45FN8O15P2
• Molecular Weight: 898.73 g/mol
• Exact Mass: 898.25
• 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)-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)C4O)c3)OC2C1(C)F
• InChI: InChI=1S/C35H45FN8O15P2/c1-7-51-29-25-28(40-33(37)41-29)44(16-38-25)32-35(6,36)27-23(56-32)15-53-61(50,59-27)58-21-10-8-9-20(13-21)57-60(49,42-19(5)31(47)54-17(2)3)52-14-22-26(46)18(4)30(55-22)43-12-11-24(45)39-34(43)48/h8-13,16-19,22-23,26-27,30,32,46H,7,14-15H2,1-6H3,(H,42,49)(H2,37,40,41)(H,39,45,48)
• InChIKey: HHFNXSZIVVNGLK-UHFFFAOYSA-N
• XLogP: 2.91
• TPSA: 291.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	898.73
LogP ≤ 5	2.91
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)-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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 123680610) 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)-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)-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)-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)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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is HHFNXSZIVVNGLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H45FN8O15P2/c1-7-51-29-25-28(40-33(37)41-29)44(16-38-25)32-35(6,36)27-23(56-32)15-53-61(50,59-27)58-21-10-8-9-20(13-21)57-60(49,42-19(5)31(47)54-17(2)3)52-14-22-26(46)18(4)30(55-22)43-12-11-24(45)39-34(43)48/h8-13,16-19,22-23,26-27,30,32,46H,7,14-15H2,1-6H3,(H,42,49)(H2,37,40,41)(H,39,45,48).

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)-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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 898.73 g/mol, XLogP of 2.91, 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)-3-hydroxy-4-methyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 123680610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).