propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

C66H96N15O30P3 — CID 162174026

About propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate

propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (PubChem CID 162174026) has the molecular formula C66H96N15O30P3 and a molecular weight of 1672.49 g/mol. Its IUPAC name is propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

Molecular Properties

• Compound Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• PubChem CID: 162174026
• Molecular Formula: C66H96N15O30P3
• Molecular Weight: 1672.49 g/mol
• Exact Mass: 1671.57
• IUPAC Name: propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate
• SMILES: CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O
• InChI: InChI=1S/3C22H32N5O10P/c3*1-6-31-19-16-18(25-21(23)26-19)27(11-24-16)20-22(5,36-13(4)28)17-14(35-20)10-33-38(30,37-17)32-9-7-8-15(29)34-12(2)3/h3*11-12,14,17,20H,6-10H2,1-5H3,(H2,23,25,26)/t14-,17-,20-,22-,38?;14-,17-,20-,22-,38+;14-,17-,20-,22-,38-/m111/s1
• InChIKey: ZODQELHTCVOGQQ-WDMMCKEJSA-N
• XLogP: 6.89
• TPSA: 556.32 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 45
• Rotatable Bonds: 30
• Heavy Atoms: 114
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1672.49
LogP ≤ 5	6.89
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	45

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The IUPAC name of propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate (CID 162174026) is propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate.

What is the SMILES notation for propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The canonical SMILES for propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2COP(=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@@](=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCCCC(=O)OC(C)C)O[C@H]2[C@@]1(C)OC(C)=O.

What is the InChIKey of propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

The InChIKey is ZODQELHTCVOGQQ-WDMMCKEJSA-N. The full InChI is InChI=1S/3C22H32N5O10P/c3*1-6-31-19-16-18(25-21(23)26-19)27(11-24-16)20-22(5,36-13(4)28)17-14(35-20)10-33-38(30,37-17)32-9-7-8-15(29)34-12(2)3/h3*11-12,14,17,20H,6-10H2,1-5H3,(H2,23,25,26)/t14-,17-,20-,22-,38?;14-,17-,20-,22-,38+;14-,17-,20-,22-,38-/m111/s1.

What are the key properties of propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate?

propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate has a molecular weight of 1672.49 g/mol, XLogP of 6.89, 30 rotatable bonds, 3 hydrogen bond donors, and 45 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 4-[[(2R,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(2S,4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate;propan-2-yl 4-[[(4aR,6R,7R,7aR)-7-acetyloxy-6-(2-amino-6-ethoxypurin-9-yl)-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]butanoate is sourced from PubChem (CID 162174026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).