propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

C36H46F2N8O15P2 — CID 90128602

About propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate

propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (PubChem CID 90128602) has the molecular formula C36H46F2N8O15P2 and a molecular weight of 930.75 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• PubChem CID: 90128602
• Molecular Formula: C36H46F2N8O15P2
• Molecular Weight: 930.75 g/mol
• Exact Mass: 930.25
• IUPAC Name: propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]4(C)O[C@@H](n5ccc(=O)[nH]c5=O)[C@](C)(F)[C@@H]4O)c3)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C36H46F2N8O15P2/c1-8-53-27-24-26(42-32(39)43-27)46(17-40-24)30-35(6,37)25-22(57-30)15-54-63(52,61-25)60-21-11-9-10-20(14-21)59-62(51,44-19(4)28(48)56-18(2)3)55-16-34(5)29(49)36(7,38)31(58-34)45-13-12-23(47)41-33(45)50/h9-14,17-19,22,25,29-31,49H,8,15-16H2,1-7H3,(H,44,51)(H2,39,42,43)(H,41,47,50)/t19-,22+,25+,29+,30+,31+,34+,35+,36+,62?,63?/m0/s1
• InChIKey: SLHJXEFKQISZNO-KWQAXOGXSA-N
• XLogP: 3.40
• TPSA: 291.02 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 21
• Rotatable Bonds: 15
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	930.75
LogP ≤ 5	3.40
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 (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate (CID 90128602) is propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(Oc3cccc(OP(=O)(N[C@@H](C)C(=O)OC(C)C)OC[C@@]4(C)O[C@@H](n5ccc(=O)[nH]c5=O)[C@](C)(F)[C@@H]4O)c3)O[C@H]2[C@@]1(C)F.

What is the InChIKey of propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

The InChIKey is SLHJXEFKQISZNO-KWQAXOGXSA-N. The full InChI is InChI=1S/C36H46F2N8O15P2/c1-8-53-27-24-26(42-32(39)43-27)46(17-40-24)30-35(6,37)25-22(57-30)15-54-63(52,61-25)60-21-11-9-10-20(14-21)59-62(51,44-19(4)28(48)56-18(2)3)55-16-34(5)29(49)36(7,38)31(58-34)45-13-12-23(47)41-33(45)50/h9-14,17-19,22,25,29-31,49H,8,15-16H2,1-7H3,(H,44,51)(H2,39,42,43)(H,41,47,50)/t19-,22+,25+,29+,30+,31+,34+,35+,36+,62?,63?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate?

propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate has a molecular weight of 930.75 g/mol, XLogP of 3.40, 15 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[[3-[[(4aR,6R,7R,7aR)-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]-[[(2R,3R,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-4-fluoro-3-hydroxy-2,4-dimethyloxolan-2-yl]methoxy]phosphoryl]amino]propanoate is sourced from PubChem (CID 90128602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).