ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate

C19H28FN6O8P — CID 118983162

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

ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate (PubChem CID 118983162) has the molecular formula C19H28FN6O8P and a molecular weight of 518.44 g/mol. Its IUPAC name is ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate.

Molecular Properties

• Compound Name: ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
• PubChem CID: 118983162
• Molecular Formula: C19H28FN6O8P
• Molecular Weight: 518.44 g/mol
• Exact Mass: 518.17
• IUPAC Name: ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate
• SMILES: CCOC(=O)N[C@@H](C)CO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(OCC)nc(N)nc43)[C@](C)(F)[C@@H]2O1
• InChI: InChI=1S/C19H28FN6O8P/c1-5-29-15-12-14(24-17(21)25-15)26(9-22-12)16-19(4,20)13-11(33-16)8-32-35(28,34-13)31-7-10(3)23-18(27)30-6-2/h9-11,13,16H,5-8H2,1-4H3,(H,23,27)(H2,21,24,25)/t10-,11+,13+,16+,19+,35+/m0/s1
• InChIKey: XFJFJQASXRYHRC-FNZXVXGYSA-N
• XLogP: 2.11
• TPSA: 171.17 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 8
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.44
LogP ≤ 5	2.11
H-Bond Donors ≤ 5	2
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 ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate?

The IUPAC name of ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate (CID 118983162) is ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate.

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

The canonical SMILES for ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate is CCOC(=O)N[C@@H](C)CO[P@]1(=O)OC[C@H]2O[C@@H](n3cnc4c(OCC)nc(N)nc43)[C@](C)(F)[C@@H]2O1.

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

The InChIKey is XFJFJQASXRYHRC-FNZXVXGYSA-N. The full InChI is InChI=1S/C19H28FN6O8P/c1-5-29-15-12-14(24-17(21)25-15)26(9-22-12)16-19(4,20)13-11(33-16)8-32-35(28,34-13)31-7-10(3)23-18(27)30-6-2/h9-11,13,16H,5-8H2,1-4H3,(H,23,27)(H2,21,24,25)/t10-,11+,13+,16+,19+,35+/m0/s1.

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

ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate has a molecular weight of 518.44 g/mol, XLogP of 2.11, 8 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl N-[(2S)-1-[[(2R,4aR,6R,7R,7aR)-6-(2-amino-6-ethoxypurin-9-yl)-7-fluoro-7-methyl-2-oxo-4,4a,6,7a-tetrahydrofuro[3,2-d][1,3,2]dioxaphosphinin-2-yl]oxy]propan-2-yl]carbamate is sourced from PubChem (CID 118983162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).