(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

C23H24Br2N5O9P — CID 71656747

About (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one

(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (PubChem CID 71656747) has the molecular formula C23H24Br2N5O9P and a molecular weight of 705.25 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.

Molecular Properties

• Compound Name: (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
• PubChem CID: 71656747
• Molecular Formula: C23H24Br2N5O9P
• Molecular Weight: 705.25 g/mol
• Exact Mass: 702.97
• IUPAC Name: (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one
• SMILES: CCOc1nc(N)nc2ncn([C@@H]3O[C@H](CO[P@]4(=O)OCC[C@H](c5cc(Br)cc(Br)c5)O4)[C@H]4OC(=O)O[C@]43C)c12
• InChI: InChI=1S/C23H24Br2N5O9P/c1-3-33-19-16-18(28-21(26)29-19)27-10-30(16)20-23(2)17(37-22(31)38-23)15(36-20)9-35-40(32)34-5-4-14(39-40)11-6-12(24)8-13(25)7-11/h6-8,10,14-15,17,20H,3-5,9H2,1-2H3,(H2,26,28,29)/t14-,15-,17-,20-,23-,40+/m1/s1
• InChIKey: RKABKEHDYQELJJ-RQIUYMGXSA-N
• XLogP: 4.83
• TPSA: 168.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	705.25
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The IUPAC name of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one (CID 71656747) is (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one.

What is the SMILES notation for (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The canonical SMILES for (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is CCOc1nc(N)nc2ncn([C@@H]3O[C@H](CO[P@]4(=O)OCC[C@H](c5cc(Br)cc(Br)c5)O4)[C@H]4OC(=O)O[C@]43C)c12.

What is the InChIKey of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

The InChIKey is RKABKEHDYQELJJ-RQIUYMGXSA-N. The full InChI is InChI=1S/C23H24Br2N5O9P/c1-3-33-19-16-18(28-21(26)29-19)27-10-30(16)20-23(2)17(37-22(31)38-23)15(36-20)9-35-40(32)34-5-4-14(39-40)11-6-12(24)8-13(25)7-11/h6-8,10,14-15,17,20H,3-5,9H2,1-2H3,(H2,26,28,29)/t14-,15-,17-,20-,23-,40+/m1/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one?

(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one has a molecular weight of 705.25 g/mol, XLogP of 4.83, 7 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-7-yl)-6-[[(2S,4R)-4-(3,5-dibromophenyl)-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxymethyl]-3a-methyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-2-one is sourced from PubChem (CID 71656747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).