ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

C22H33FN7O9P — CID 88897611

About ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate

ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (PubChem CID 88897611) has the molecular formula C22H33FN7O9P and a molecular weight of 589.52 g/mol. Its IUPAC name is ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

Molecular Properties

• Compound Name: ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
• PubChem CID: 88897611
• Molecular Formula: C22H33FN7O9P
• Molecular Weight: 589.52 g/mol
• Exact Mass: 589.21
• IUPAC Name: ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate
• SMILES: C#CC(F)C(O)[C@@H](COP(=O)(NCC(=O)OCC)NCC(=O)OCC)OC(C)n1cnc2c(OC)nc(N)nc21
• InChI: InChI=1S/C22H33FN7O9P/c1-6-14(23)19(33)15(39-13(4)30-12-25-18-20(30)28-22(24)29-21(18)35-5)11-38-40(34,26-9-16(31)36-7-2)27-10-17(32)37-8-3/h1,12-15,19,33H,7-11H2,2-5H3,(H2,24,28,29)(H2,26,27,34)/t13?,14?,15-,19?/m1/s1
• InChIKey: OXZOAJYHQHCTNQ-RSIWDQLISA-N
• XLogP: 0.08
• TPSA: 211.27 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 14
• Rotatable Bonds: 17
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	589.52
LogP ≤ 5	0.08
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The IUPAC name of ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate (CID 88897611) is ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate.

What is the SMILES notation for ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The canonical SMILES for ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is C#CC(F)C(O)[C@@H](COP(=O)(NCC(=O)OCC)NCC(=O)OCC)OC(C)n1cnc2c(OC)nc(N)nc21.

What is the InChIKey of ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

The InChIKey is OXZOAJYHQHCTNQ-RSIWDQLISA-N. The full InChI is InChI=1S/C22H33FN7O9P/c1-6-14(23)19(33)15(39-13(4)30-12-25-18-20(30)28-22(24)29-21(18)35-5)11-38-40(34,26-9-16(31)36-7-2)27-10-17(32)37-8-3/h1,12-15,19,33H,7-11H2,2-5H3,(H2,24,28,29)(H2,26,27,34)/t13?,14?,15-,19?/m1/s1.

What are the key properties of ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate?

ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate has a molecular weight of 589.52 g/mol, XLogP of 0.08, 17 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[[[(2R)-2-[1-(2-amino-6-methoxypurin-9-yl)ethoxy]-4-fluoro-3-hydroxyhex-5-ynoxy]-[(2-ethoxy-2-oxoethyl)amino]phosphoryl]amino]acetate is sourced from PubChem (CID 88897611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).