S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate

C22H33N6O10PS — CID 118983249

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

S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate (PubChem CID 118983249) has the molecular formula C22H33N6O10PS and a molecular weight of 604.58 g/mol. Its IUPAC name is S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate.

Molecular Properties

• Compound Name: S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate
• PubChem CID: 118983249
• Molecular Formula: C22H33N6O10PS
• Molecular Weight: 604.58 g/mol
• Exact Mass: 604.17
• IUPAC Name: S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate
• SMILES: CCOC(=O)NCC(C)(C)C(=O)SCCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O1
• InChI: InChI=1S/C22H33N6O10PS/c1-6-34-20(30)24-10-21(2,3)18(29)40-8-7-35-39(32)36-9-12-14(38-39)22(4,31)17(37-12)28-11-25-13-15(28)26-19(23)27-16(13)33-5/h11-12,14,17,31H,6-10H2,1-5H3,(H,24,30)(H2,23,26,27)/t12-,14-,17-,22-,39?/m1/s1
• InChIKey: IRFSOKKLEUFAMX-AFORIGLPSA-N
• XLogP: 1.64
• TPSA: 208.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.58
LogP ≤ 5	1.64
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	16

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-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate?

The IUPAC name of S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate (CID 118983249) is S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate.

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

The canonical SMILES for S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate is CCOC(=O)NCC(C)(C)C(=O)SCCOP1(=O)OC[C@H]2O[C@@H](n3cnc4c(OC)nc(N)nc43)[C@](C)(O)[C@@H]2O1.

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

The InChIKey is IRFSOKKLEUFAMX-AFORIGLPSA-N. The full InChI is InChI=1S/C22H33N6O10PS/c1-6-34-20(30)24-10-21(2,3)18(29)40-8-7-35-39(32)36-9-12-14(38-39)22(4,31)17(37-12)28-11-25-13-15(28)26-19(23)27-16(13)33-5/h11-12,14,17,31H,6-10H2,1-5H3,(H,24,30)(H2,23,26,27)/t12-,14-,17-,22-,39?/m1/s1.

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

S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate has a molecular weight of 604.58 g/mol, XLogP of 1.64, 10 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[(4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-hydroxy-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]ethyl] 3-(ethoxycarbonylamino)-2,2-dimethylpropanethioate is sourced from PubChem (CID 118983249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).