propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

C17H23FN5O8P — CID 118983196

About propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate

propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (PubChem CID 118983196) has the molecular formula C17H23FN5O8P and a molecular weight of 475.37 g/mol. Its IUPAC name is propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

Molecular Properties

• Compound Name: propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
• PubChem CID: 118983196
• Molecular Formula: C17H23FN5O8P
• Molecular Weight: 475.37 g/mol
• Exact Mass: 475.13
• IUPAC Name: propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate
• SMILES: COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC(=O)OC(C)C)O[C@H]2[C@@]1(C)F
• InChI: InChI=1S/C17H23FN5O8P/c1-8(2)29-10(24)6-28-32(25)27-5-9-12(31-32)17(3,18)15(30-9)23-7-20-11-13(23)21-16(19)22-14(11)26-4/h7-9,12,15H,5-6H2,1-4H3,(H2,19,21,22)/t9-,12-,15-,17-,32-/m1/s1
• InChIKey: DSPRNFJWLPDYGK-HPPZUHCVSA-N
• XLogP: 1.53
• TPSA: 159.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 13
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	475.37
LogP ≤ 5	1.53
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate (CID 118983196) is propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate.

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

The canonical SMILES for propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is COc1nc(N)nc2c1ncn2[C@@H]1O[C@@H]2CO[P@](=O)(OCC(=O)OC(C)C)O[C@H]2[C@@]1(C)F.

What is the InChIKey of propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate?

The InChIKey is DSPRNFJWLPDYGK-HPPZUHCVSA-N. The full InChI is InChI=1S/C17H23FN5O8P/c1-8(2)29-10(24)6-28-32(25)27-5-9-12(31-32)17(3,18)15(30-9)23-7-20-11-13(23)21-16(19)22-14(11)26-4/h7-9,12,15H,5-6H2,1-4H3,(H2,19,21,22)/t9-,12-,15-,17-,32-/m1/s1.

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

propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate has a molecular weight of 475.37 g/mol, XLogP of 1.53, 6 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl 2-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-methoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]acetate is sourced from PubChem (CID 118983196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).