S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate

C22H32FN6O9PS — CID 136987864

About S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate

S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate (PubChem CID 136987864) has the molecular formula C22H32FN6O9PS and a molecular weight of 606.57 g/mol. Its IUPAC name is S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate.

Molecular Properties

• Compound Name: S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
• PubChem CID: 136987864
• Molecular Formula: C22H32FN6O9PS
• Molecular Weight: 606.57 g/mol
• Exact Mass: 606.17
• IUPAC Name: S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate
• SMILES: CCOC(=O)NCCC(C)(C)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C22H32FN6O9PS/c1-5-34-20(32)25-7-6-21(2,3)18(31)40-9-8-35-39(33)36-10-12-14(38-39)22(4,23)17(37-12)29-11-26-13-15(29)27-19(24)28-16(13)30/h11-12,14,17H,5-10H2,1-4H3,(H,25,32)(H3,24,27,28,30)/t12-,14-,17-,22-,39-/m1/s1
• InChIKey: OOGYVVMQFGANOY-ZQLMHUFWSA-N
• XLogP: 2.29
• TPSA: 198.98 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	606.57
LogP ≤ 5	2.29
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?

The IUPAC name of S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate (CID 136987864) is S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate.

What is the SMILES notation for S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?

The canonical SMILES for S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate is CCOC(=O)NCCC(C)(C)C(=O)SCCO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(=O)[nH]c(N)nc43)[C@](C)(F)[C@@H]2O1.

What is the InChIKey of S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?

The InChIKey is OOGYVVMQFGANOY-ZQLMHUFWSA-N. The full InChI is InChI=1S/C22H32FN6O9PS/c1-5-34-20(32)25-7-6-21(2,3)18(31)40-9-8-35-39(33)36-10-12-14(38-39)22(4,23)17(37-12)29-11-26-13-15(29)27-19(24)28-16(13)30/h11-12,14,17H,5-10H2,1-4H3,(H,25,32)(H3,24,27,28,30)/t12-,14-,17-,22-,39-/m1/s1.

What are the key properties of S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate?

S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate has a molecular weight of 606.57 g/mol, XLogP of 2.29, 10 rotatable bonds, 3 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(2S,4aR,6R,7R,7aR)-6-(2-amino-6-oxo-1H-purin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 4-(ethoxycarbonylamino)-2,2-dimethylbutanethioate is sourced from PubChem (CID 136987864), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).