1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

C24H33N7O6S — CID 67989150

About 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67989150) has the molecular formula C24H33N7O6S and a molecular weight of 547.64 g/mol. Its IUPAC name is 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 67989150
• Molecular Formula: C24H33N7O6S
• Molecular Weight: 547.64 g/mol
• Exact Mass: 547.22
• IUPAC Name: 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
• InChI: InChI=1S/C24H33N7O6S/c1-24(2,3)14-5-7-15(8-6-14)30-23(34)26-9-4-10-38(35,36)11-16-18(32)19(33)22(37-16)31-13-29-17-20(25)27-12-28-21(17)31/h5-8,12-13,16,18-19,22,32-33H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,34)/t16-,18-,19-,22?/m1/s1
• InChIKey: CVIMGLRSHGCZEK-BEBASYGKSA-N
• XLogP: 0.95
• TPSA: 194.58 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	547.64
LogP ≤ 5	0.95
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (CID 67989150) is 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)C[C@H]2OC(n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.

What is the InChIKey of 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is CVIMGLRSHGCZEK-BEBASYGKSA-N. The full InChI is InChI=1S/C24H33N7O6S/c1-24(2,3)14-5-7-15(8-6-14)30-23(34)26-9-4-10-38(35,36)11-16-18(32)19(33)22(37-16)31-13-29-17-20(25)27-12-28-21(17)31/h5-8,12-13,16,18-19,22,32-33H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,34)/t16-,18-,19-,22?/m1/s1.

What are the key properties of 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 547.64 g/mol, XLogP of 0.95, 8 rotatable bonds, 5 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67989150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).