1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea

C49H67N15O10S2 — CID 123313055

About 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123313055) has the molecular formula C49H67N15O10S2 and a molecular weight of 1090.30 g/mol. Its IUPAC name is 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 123313055
• Molecular Formula: C49H67N15O10S2
• Molecular Weight: 1090.30 g/mol
• Exact Mass: 1089.46
• IUPAC Name: 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(C)(C)c1ccc(NC(=O)NCCCN(CC2OCC(O)(n3cnc4c(N)nc(CC(C)(C)c5ccc(NC(=O)NCCCSCC6OC(n7cnc8c(N)ncnc87)C(O)C6O)cc5)nc43)C2O)S(C)(=O)=O)cc1
• InChI: InChI=1S/C49H67N15O10S2/c1-47(2,3)28-9-13-30(14-10-28)58-45(68)52-17-7-19-62(76(6,71)72)22-32-39(67)49(70,24-73-32)64-27-57-36-41(51)60-34(61-43(36)64)21-48(4,5)29-11-15-31(16-12-29)59-46(69)53-18-8-20-75-23-33-37(65)38(66)44(74-33)63-26-56-35-40(50)54-25-55-42(35)63/h9-16,25-27,32-33,37-39,44,65-67,70H,7-8,17-24H2,1-6H3,(H2,50,54,55)(H2,51,60,61)(H2,52,58,68)(H2,53,59,69)
• InChIKey: XKROCKSZXZZJGD-UHFFFAOYSA-N
• XLogP: 2.39
• TPSA: 358.26 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 21
• Rotatable Bonds: 20
• Heavy Atoms: 76
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1090.30
LogP ≤ 5	2.39
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	21

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea (CID 123313055) is 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCN(CC2OCC(O)(n3cnc4c(N)nc(CC(C)(C)c5ccc(NC(=O)NCCCSCC6OC(n7cnc8c(N)ncnc87)C(O)C6O)cc5)nc43)C2O)S(C)(=O)=O)cc1.

What is the InChIKey of 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea?

The InChIKey is XKROCKSZXZZJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H67N15O10S2/c1-47(2,3)28-9-13-30(14-10-28)58-45(68)52-17-7-19-62(76(6,71)72)22-32-39(67)49(70,24-73-32)64-27-57-36-41(51)60-34(61-43(36)64)21-48(4,5)29-11-15-31(16-12-29)59-46(69)53-18-8-20-75-23-33-37(65)38(66)44(74-33)63-26-56-35-40(50)54-25-55-42(35)63/h9-16,25-27,32-33,37-39,44,65-67,70H,7-8,17-24H2,1-6H3,(H2,50,54,55)(H2,51,60,61)(H2,52,58,68)(H2,53,59,69).

What are the key properties of 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea?

1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 1090.30 g/mol, XLogP of 2.39, 20 rotatable bonds, 10 hydrogen bond donors, and 21 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[[4-[6-amino-2-[2-[4-[3-[[5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propylcarbamoylamino]phenyl]-2-methylpropyl]purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl-methylsulfonylamino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123313055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).