propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate

C20H33FN7O6P — CID 138554945

About propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate

propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate (PubChem CID 138554945) has the molecular formula C20H33FN7O6P and a molecular weight of 517.50 g/mol. Its IUPAC name is propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate.

Molecular Properties

• Compound Name: propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate
• PubChem CID: 138554945
• Molecular Formula: C20H33FN7O6P
• Molecular Weight: 517.50 g/mol
• Exact Mass: 517.22
• IUPAC Name: propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate
• SMILES: CC(C)OC(=O)[C@H](C)NCO[C@@H](C)[C@@H](COP=O)OC(CF)n1cnc2c(N(C)C)nc(N)nc21
• InChI: InChI=1S/C20H33FN7O6P/c1-11(2)33-19(29)12(3)24-10-31-13(4)14(8-32-35-30)34-15(7-21)28-9-23-16-17(27(5)6)25-20(22)26-18(16)28/h9,11-15,24H,7-8,10H2,1-6H3,(H2,22,25,26)/t12-,13-,14+,15?/m0/s1
• InChIKey: UHSWJSMXJIWVMK-RDGKXADDSA-N
• XLogP: 1.84
• TPSA: 155.95 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 15
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	517.50
LogP ≤ 5	1.84
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate?

The IUPAC name of propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate (CID 138554945) is propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate.

What is the SMILES notation for propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate?

The canonical SMILES for propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate is CC(C)OC(=O)[C@H](C)NCO[C@@H](C)[C@@H](COP=O)OC(CF)n1cnc2c(N(C)C)nc(N)nc21.

What is the InChIKey of propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate?

The InChIKey is UHSWJSMXJIWVMK-RDGKXADDSA-N. The full InChI is InChI=1S/C20H33FN7O6P/c1-11(2)33-19(29)12(3)24-10-31-13(4)14(8-32-35-30)34-15(7-21)28-9-23-16-17(27(5)6)25-20(22)26-18(16)28/h9,11-15,24H,7-8,10H2,1-6H3,(H2,22,25,26)/t12-,13-,14+,15?/m0/s1.

What are the key properties of propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate?

propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate has a molecular weight of 517.50 g/mol, XLogP of 1.84, 15 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for propan-2-yl (2S)-2-[[(2S,3R)-3-[1-[2-amino-6-(dimethylamino)purin-9-yl]-2-fluoroethoxy]-4-phosphorosooxybutan-2-yl]oxymethylamino]propanoate is sourced from PubChem (CID 138554945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).