ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

C22H36FN8O6P — CID 54768441

About ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate

ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (PubChem CID 54768441) has the molecular formula C22H36FN8O6P and a molecular weight of 558.55 g/mol. Its IUPAC name is ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

Molecular Properties

• Compound Name: ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• PubChem CID: 54768441
• Molecular Formula: C22H36FN8O6P
• Molecular Weight: 558.55 g/mol
• Exact Mass: 558.25
• IUPAC Name: ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate
• SMILES: CCOC(=O)[C@H](C)NP(=O)(CO[C@H](CF)Cn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC
• InChI: InChI=1S/C22H36FN8O6P/c1-5-35-20(32)13(3)29-38(34,30-14(4)21(33)36-6-2)12-37-16(9-23)10-31-11-25-17-18(26-15-7-8-15)27-22(24)28-19(17)31/h11,13-16H,5-10,12H2,1-4H3,(H2,29,30,34)(H3,24,26,27,28)/t13-,14-,16+/m0/s1
• InChIKey: FUWWDJRUBSHZKD-OFQRWUPVSA-N
• XLogP: 1.57
• TPSA: 184.61 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	558.55
LogP ≤ 5	1.57
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The IUPAC name of ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate (CID 54768441) is ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate.

What is the SMILES notation for ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The canonical SMILES for ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is CCOC(=O)[C@H](C)NP(=O)(CO[C@H](CF)Cn1cnc2c(NC3CC3)nc(N)nc21)N[C@@H](C)C(=O)OCC.

What is the InChIKey of ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

The InChIKey is FUWWDJRUBSHZKD-OFQRWUPVSA-N. The full InChI is InChI=1S/C22H36FN8O6P/c1-5-35-20(32)13(3)29-38(34,30-14(4)21(33)36-6-2)12-37-16(9-23)10-31-11-25-17-18(26-15-7-8-15)27-22(24)28-19(17)31/h11,13-16H,5-10,12H2,1-4H3,(H2,29,30,34)(H3,24,26,27,28)/t13-,14-,16+/m0/s1.

What are the key properties of ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate?

ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate has a molecular weight of 558.55 g/mol, XLogP of 1.57, 16 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (2S)-2-[[[(2S)-1-[2-amino-6-(cyclopropylamino)purin-9-yl]-3-fluoropropan-2-yl]oxymethyl-[[(2S)-1-ethoxy-1-oxopropan-2-yl]amino]phosphoryl]amino]propanoate is sourced from PubChem (CID 54768441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).