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

C25H36N8O4 — CID 67988983

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

1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea (PubChem CID 67988983) has the molecular formula C25H36N8O4 and a molecular weight of 512.62 g/mol. Its IUPAC name is 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea.

Molecular Properties

• Compound Name: 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea
• PubChem CID: 67988983
• Molecular Formula: C25H36N8O4
• Molecular Weight: 512.62 g/mol
• Exact Mass: 512.29
• IUPAC Name: 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea
• SMILES: CN(CCNC(=O)NCc1ccc(C(C)(C)C)cc1)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
• InChI: InChI=1S/C25H36N8O4/c1-25(2,3)16-7-5-15(6-8-16)11-28-24(36)27-9-10-32(4)12-17-19(34)20(35)23(37-17)33-14-31-18-21(26)29-13-30-22(18)33/h5-8,13-14,17,19-20,23,34-35H,9-12H2,1-4H3,(H2,26,29,30)(H2,27,28,36)/t17-,19-,20-,23?/m1/s1
• InChIKey: TZSZNSNVSHJCBY-PSBUXNCMSA-N
• XLogP: 0.76
• TPSA: 163.68 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 10
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	512.62
LogP ≤ 5	0.76
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

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

The IUPAC name of 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea (CID 67988983) is 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea.

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

The canonical SMILES for 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea is CN(CCNC(=O)NCc1ccc(C(C)(C)C)cc1)C[C@H]1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.

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

The InChIKey is TZSZNSNVSHJCBY-PSBUXNCMSA-N. The full InChI is InChI=1S/C25H36N8O4/c1-25(2,3)16-7-5-15(6-8-16)11-28-24(36)27-9-10-32(4)12-17-19(34)20(35)23(37-17)33-14-31-18-21(26)29-13-30-22(18)33/h5-8,13-14,17,19-20,23,34-35H,9-12H2,1-4H3,(H2,26,29,30)(H2,27,28,36)/t17-,19-,20-,23?/m1/s1.

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

1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea has a molecular weight of 512.62 g/mol, XLogP of 0.76, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2-[[(2R,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-[(4-tert-butylphenyl)methyl]urea is sourced from PubChem (CID 67988983), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).