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

C25H35N7O5S — CID 67988950

IUPAC1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O5S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-38(36)12-17-19(33)20(34)23(37-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-,38?/m1/s1
InChIKeySZIJFGJVVKVQCO-GPGNLKGPSA-N
MW545.67 g/mol
LogP1.68
Rot. Bonds9

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

1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67988950) has the molecular formula C25H35N7O5S and a molecular weight of 545.67 g/mol. Its IUPAC name is 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea
PubChem CID67988950
Molecular FormulaC25H35N7O5S
Molecular Weight545.67 g/mol
Exact Mass545.24
IUPAC Name1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1
InChIInChI=1S/C25H35N7O5S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-38(36)12-17-19(33)20(34)23(37-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-,38?/m1/s1
InChIKeySZIJFGJVVKVQCO-GPGNLKGPSA-N
XLogP1.68
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.67
LogP ≤ 51.68
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea (CID 67988950) is 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCCS(=O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.
What is the InChIKey of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is SZIJFGJVVKVQCO-GPGNLKGPSA-N. The full InChI is InChI=1S/C25H35N7O5S/c1-25(2,3)15-6-8-16(9-7-15)31-24(35)27-10-4-5-11-38(36)12-17-19(33)20(34)23(37-17)32-14-30-18-21(26)28-13-29-22(18)32/h6-9,13-14,17,19-20,23,33-34H,4-5,10-12H2,1-3H3,(H2,26,28,29)(H2,27,31,35)/t17-,19-,20-,23-,38?/m1/s1.
What are the key properties of 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea?
1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 545.67 g/mol, XLogP of 1.68, 9 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]butyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67988950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).