(3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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

C46H48Br4N10O18P2 — CID 159792265

About (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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 159792265) has the molecular formula C46H48Br4N10O18P2 and a molecular weight of 1410.51 g/mol. Its IUPAC name is (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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: 159792265
• Molecular Formula: C46H48Br4N10O18P2
• Molecular Weight: 1410.51 g/mol
• Exact Mass: 1405.94
• IUPAC Name: (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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)nc2c1ncn2[C@@H]1O[C@H](CO[P@@]2(=O)OCC[C@@H](c3cc(Br)cc(Br)c3)O2)[C@H]2OC(=O)O[C@]21C.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)OCC[C@H](c3cc(Br)cc(Br)c3)O2)[C@H]2OC(=O)O[C@]21C
• InChI: InChI=1S/2C23H24Br2N5O9P/c2*1-3-33-19-16-18(28-21(26)29-19)30(10-27-16)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/h2*6-8,10,14-15,17,20H,3-5,9H2,1-2H3,(H2,26,28,29)/t14-,15+,17+,20+,23+,40+;14-,15-,17-,20-,23-,40+/m01/s1
• InChIKey: NISFAIMUBDSXNY-GAUHJRGJSA-N
• XLogP: 9.65
• TPSA: 336.74 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 28
• Rotatable Bonds: 14
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1410.51
LogP ≤ 5	9.65
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	28

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-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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 159792265) is (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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)nc2c1ncn2[C@@H]1O[C@H](CO[P@@]2(=O)OCC[C@@H](c3cc(Br)cc(Br)c3)O2)[C@H]2OC(=O)O[C@]21C.CCOc1nc(N)nc2c1ncn2[C@@H]1O[C@H](CO[P@]2(=O)OCC[C@H](c3cc(Br)cc(Br)c3)O2)[C@H]2OC(=O)O[C@]21C.

What is the InChIKey of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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 NISFAIMUBDSXNY-GAUHJRGJSA-N. The full InChI is InChI=1S/2C23H24Br2N5O9P/c2*1-3-33-19-16-18(28-21(26)29-19)30(10-27-16)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/h2*6-8,10,14-15,17,20H,3-5,9H2,1-2H3,(H2,26,28,29)/t14-,15+,17+,20+,23+,40+;14-,15-,17-,20-,23-,40+/m01/s1.

What are the key properties of (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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-9-yl)-6-[[(2R,4S)-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-9-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 1410.51 g/mol, XLogP of 9.65, 14 rotatable bonds, 2 hydrogen bond donors, and 28 hydrogen bond acceptors.

Where does this data come from?

All data for (3aR,4R,6R,6aR)-4-(2-amino-6-ethoxypurin-9-yl)-6-[[(2R,4S)-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-9-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 159792265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).