ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate

C26H33ClN6O5S — CID 142960527

About ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate

ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate (PubChem CID 142960527) has the molecular formula C26H33ClN6O5S and a molecular weight of 577.11 g/mol. Its IUPAC name is ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate.

Molecular Properties

• Compound Name: ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate
• PubChem CID: 142960527
• Molecular Formula: C26H33ClN6O5S
• Molecular Weight: 577.11 g/mol
• Exact Mass: 576.19
• IUPAC Name: ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate
• SMILES: CCOC(=O)Cn1c(=S)[nH]c2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O
• InChI: InChI=1S/C26H33ClN6O5S/c1-5-37-19(34)15-33-22(35)20-21(30-24(33)39)29-23(32(20)13-16-9-6-7-11-18(16)27)31-12-8-10-17(14-31)28-25(36)38-26(2,3)4/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3,(H,28,36)(H,30,39)/t17-/m1/s1
• InChIKey: MLFHRGUUZQSBHD-QGZVFWFLSA-N
• XLogP: 4.01
• TPSA: 123.48 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	577.11
LogP ≤ 5	4.01
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate?

The IUPAC name of ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate (CID 142960527) is ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate.

What is the SMILES notation for ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate?

The canonical SMILES for ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate is CCOC(=O)Cn1c(=S)[nH]c2nc(N3CCC[C@@H](NC(=O)OC(C)(C)C)C3)n(Cc3ccccc3Cl)c2c1=O.

What is the InChIKey of ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate?

The InChIKey is MLFHRGUUZQSBHD-QGZVFWFLSA-N. The full InChI is InChI=1S/C26H33ClN6O5S/c1-5-37-19(34)15-33-22(35)20-21(30-24(33)39)29-23(32(20)13-16-9-6-7-11-18(16)27)31-12-8-10-17(14-31)28-25(36)38-26(2,3)4/h6-7,9,11,17H,5,8,10,12-15H2,1-4H3,(H,28,36)(H,30,39)/t17-/m1/s1.

What are the key properties of ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate?

ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate has a molecular weight of 577.11 g/mol, XLogP of 4.01, 7 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 2-[7-[(2-chlorophenyl)methyl]-8-[(3R)-3-[(2-methylpropan-2-yl)oxycarbonylamino]piperidin-1-yl]-6-oxo-2-sulfanylidene-3H-purin-1-yl]acetate is sourced from PubChem (CID 142960527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).