1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

C38H43N13O5S — CID 67541710

About 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea

1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (PubChem CID 67541710) has the molecular formula C38H43N13O5S and a molecular weight of 793.92 g/mol. Its IUPAC name is 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

Molecular Properties

• Compound Name: 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• PubChem CID: 67541710
• Molecular Formula: C38H43N13O5S
• Molecular Weight: 793.92 g/mol
• Exact Mass: 793.32
• IUPAC Name: 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea
• SMILES: CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1
• InChI: InChI=1S/C38H43N13O5S/c1-2-31-46-48-51(47-31)30-19-29(33(52)34(30)53)50-22-41-32-35(40-20-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)44-37(45-36(32)50)49-17-16-26(21-49)43-38(54)42-25-14-9-15-27(18-25)57(39,55)56/h3-15,18,22,26,28-30,33-34,52-53H,2,16-17,19-21H2,1H3,(H2,39,55,56)(H,40,44,45)(H2,42,43,54)/t26?,29-,30+,33+,34-/m1/s1
• InChIKey: LTTIHGRVWJXNNQ-QJOIFNOBSA-N
• XLogP: 2.57
• TPSA: 244.22 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 15
• Rotatable Bonds: 12
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	793.92
LogP ≤ 5	2.57
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	15

Frequently Asked Questions

What is the IUPAC name of 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The IUPAC name of 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea (CID 67541710) is 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea.

What is the SMILES notation for 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The canonical SMILES for 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is CCc1nnn([C@H]2C[C@@H](n3cnc4c(NCC(c5ccccc5)c5ccccc5)nc(N5CCC(NC(=O)Nc6cccc(S(N)(=O)=O)c6)C5)nc43)[C@H](O)[C@@H]2O)n1.

What is the InChIKey of 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

The InChIKey is LTTIHGRVWJXNNQ-QJOIFNOBSA-N. The full InChI is InChI=1S/C38H43N13O5S/c1-2-31-46-48-51(47-31)30-19-29(33(52)34(30)53)50-22-41-32-35(40-20-28(23-10-5-3-6-11-23)24-12-7-4-8-13-24)44-37(45-36(32)50)49-17-16-26(21-49)43-38(54)42-25-14-9-15-27(18-25)57(39,55)56/h3-15,18,22,26,28-30,33-34,52-53H,2,16-17,19-21H2,1H3,(H2,39,55,56)(H,40,44,45)(H2,42,43,54)/t26?,29-,30+,33+,34-/m1/s1.

What are the key properties of 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea?

1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea has a molecular weight of 793.92 g/mol, XLogP of 2.57, 12 rotatable bonds, 6 hydrogen bond donors, and 15 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-(3-sulfamoylphenyl)urea is sourced from PubChem (CID 67541710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).