S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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

C24H37N6O10PS — CID 123910448

About S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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 123910448) has the molecular formula C24H37N6O10PS and a molecular weight of 632.63 g/mol. Its IUPAC name is S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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: 123910448
• Molecular Formula: C24H37N6O10PS
• Molecular Weight: 632.63 g/mol
• Exact Mass: 632.20
• IUPAC Name: S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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)SCCOP1(=O)OCC2OC(n3cnc4c(OCC)nc(N)nc43)C(C)(O)C2O1
• InChI: InChI=1S/C24H37N6O10PS/c1-6-35-18-15-17(28-21(25)29-18)30(13-27-15)19-24(5,33)16-14(39-19)12-38-41(34,40-16)37-10-11-42-20(31)23(3,4)8-9-26-22(32)36-7-2/h13-14,16,19,33H,6-12H2,1-5H3,(H,26,32)(H2,25,28,29)
• InChIKey: JKXOZLHDVDPXQM-UHFFFAOYSA-N
• XLogP: 2.42
• TPSA: 208.47 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 16
• Rotatable Bonds: 12
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	632.63
LogP ≤ 5	2.42
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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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 123910448) is S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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)SCCOP1(=O)OCC2OC(n3cnc4c(OCC)nc(N)nc43)C(C)(O)C2O1.

What is the InChIKey of S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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 JKXOZLHDVDPXQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H37N6O10PS/c1-6-35-18-15-17(28-21(25)29-18)30(13-27-15)19-24(5,33)16-14(39-19)12-38-41(34,40-16)37-10-11-42-20(31)23(3,4)8-9-26-22(32)36-7-2/h13-14,16,19,33H,6-12H2,1-5H3,(H,26,32)(H2,25,28,29).

What are the key properties of S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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 632.63 g/mol, XLogP of 2.42, 12 rotatable bonds, 3 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for S-[2-[[6-(2-amino-6-ethoxypurin-9-yl)-7-hydroxy-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 123910448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).