ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

C23H23FN6O5S — CID 42444267

About ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate

ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (PubChem CID 42444267) has the molecular formula C23H23FN6O5S and a molecular weight of 514.54 g/mol. Its IUPAC name is ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.

Molecular Properties

• Compound Name: ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
• PubChem CID: 42444267
• Molecular Formula: C23H23FN6O5S
• Molecular Weight: 514.54 g/mol
• Exact Mass: 514.14
• IUPAC Name: ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate
• SMILES: CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F
• InChI: InChI=1S/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17+,19+/m0/s1
• InChIKey: BBMFBNMIIDJADJ-KVSKMBFKSA-N
• XLogP: 1.36
• TPSA: 150.35 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 5
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	514.54
LogP ≤ 5	1.36
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?

The IUPAC name of ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate (CID 42444267) is ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate.

What is the SMILES notation for ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?

The canonical SMILES for ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is CCOC(=O)C1=C(CSC2=N[C@H]3[C@@H](N2)C(=O)N(C)C(=O)N3C)OC(N)=C(C#N)[C@@H]1c1ccccc1F.

What is the InChIKey of ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?

The InChIKey is BBMFBNMIIDJADJ-KVSKMBFKSA-N. The full InChI is InChI=1S/C23H23FN6O5S/c1-4-34-21(32)16-14(35-18(26)12(9-25)15(16)11-7-5-6-8-13(11)24)10-36-22-27-17-19(28-22)29(2)23(33)30(3)20(17)31/h5-8,15,17,19H,4,10,26H2,1-3H3,(H,27,28)/t15-,17+,19+/m0/s1.

What are the key properties of ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate?

ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate has a molecular weight of 514.54 g/mol, XLogP of 1.36, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl (4S)-6-amino-5-cyano-2-[[(4S,5R)-1,3-dimethyl-2,6-dioxo-5,7-dihydro-4H-purin-8-yl]sulfanylmethyl]-4-(2-fluorophenyl)-4H-pyran-3-carboxylate is sourced from PubChem (CID 42444267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).