9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

C32H38F2N10O12P2 — CID 123196315

About 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine

9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (PubChem CID 123196315) has the molecular formula C32H38F2N10O12P2 and a molecular weight of 854.66 g/mol. Its IUPAC name is 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

Molecular Properties

• Compound Name: 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• PubChem CID: 123196315
• Molecular Formula: C32H38F2N10O12P2
• Molecular Weight: 854.66 g/mol
• Exact Mass: 854.21
• IUPAC Name: 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine
• SMILES: CCOc1nc(N)nc2c1ncn2C(OC1COP(=O)(Oc2ccc(OP3(=O)OCC4OC(n5cnc6c(OCC)nc(N)nc65)C(C)(F)C4O3)cc2)OC1)C(C)F
• InChI: InChI=1S/C32H38F2N10O12P2/c1-5-47-26-21-24(39-30(35)41-26)43(14-37-21)28(16(3)33)52-19-11-49-57(45,50-12-19)54-17-7-9-18(10-8-17)55-58(46)51-13-20-23(56-58)32(4,34)29(53-20)44-15-38-22-25(44)40-31(36)42-27(22)48-6-2/h7-10,14-16,19-20,23,28-29H,5-6,11-13H2,1-4H3,(H2,35,39,41)(H2,36,40,42)
• InChIKey: LVLPNXRPWBSNFD-UHFFFAOYSA-N
• XLogP: 4.63
• TPSA: 265.68 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 22
• Rotatable Bonds: 13
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	854.66
LogP ≤ 5	4.63
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	22

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The IUPAC name of 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine (CID 123196315) is 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine.

What is the SMILES notation for 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The canonical SMILES for 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is CCOc1nc(N)nc2c1ncn2C(OC1COP(=O)(Oc2ccc(OP3(=O)OCC4OC(n5cnc6c(OCC)nc(N)nc65)C(C)(F)C4O3)cc2)OC1)C(C)F.

What is the InChIKey of 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

The InChIKey is LVLPNXRPWBSNFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H38F2N10O12P2/c1-5-47-26-21-24(39-30(35)41-26)43(14-37-21)28(16(3)33)52-19-11-49-57(45,50-12-19)54-17-7-9-18(10-8-17)55-58(46)51-13-20-23(56-58)32(4,34)29(53-20)44-15-38-22-25(44)40-31(36)42-27(22)48-6-2/h7-10,14-16,19-20,23,28-29H,5-6,11-13H2,1-4H3,(H2,35,39,41)(H2,36,40,42).

What are the key properties of 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine?

9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine has a molecular weight of 854.66 g/mol, XLogP of 4.63, 13 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-[4-[[5-[1-(2-amino-6-ethoxypurin-9-yl)-2-fluoropropoxy]-2-oxo-1,3,2λ5-dioxaphosphinan-2-yl]oxy]phenoxy]-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-6-yl]-6-ethoxypurin-2-amine is sourced from PubChem (CID 123196315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).