1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

C25H35N7O4S — CID 123946470

IUPAC1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)CC2CC(C)(n3cnc4c(N)ncnc43)CO2)cc1
InChIInChI=1S/C25H35N7O4S/c1-24(2,3)17-6-8-18(9-7-17)31-23(33)27-10-5-11-37(34,35)13-19-12-25(4,14-36-19)32-16-30-20-21(26)28-15-29-22(20)32/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,26,28,29)(H2,27,31,33)
InChIKeyZBNWUWUETPVHDX-UHFFFAOYSA-N
MW529.67 g/mol
LogP2.84
Rot. Bonds8

About 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea

1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123946470) has the molecular formula C25H35N7O4S and a molecular weight of 529.67 g/mol. Its IUPAC name is 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID123946470
Molecular FormulaC25H35N7O4S
Molecular Weight529.67 g/mol
Exact Mass529.25
IUPAC Name1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)CC2CC(C)(n3cnc4c(N)ncnc43)CO2)cc1
InChIInChI=1S/C25H35N7O4S/c1-24(2,3)17-6-8-18(9-7-17)31-23(33)27-10-5-11-37(34,35)13-19-12-25(4,14-36-19)32-16-30-20-21(26)28-15-29-22(20)32/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,26,28,29)(H2,27,31,33)
InChIKeyZBNWUWUETPVHDX-UHFFFAOYSA-N
XLogP2.84
TPSA154.12 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500529.67
LogP ≤ 52.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea with MolForge

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Related Compounds

1-[3-[[4-(6-aminopurin-9-yl)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 123354607
1-[3-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67989150
1-[3-[[(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973378
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123392733
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 123246922
1-[3-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]-2,2-dimethylpropyl]-3-(4-tert-butylphenyl)urea
CID 123897662
1-[3-[[(3aS,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-4,5,6,6a-tetrahydro-3aH-cyclopenta[d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 67812900
1-[3-[[(3aR,4R,6S,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfanyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973642
1-[4-[[(2S,3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]butyl]-3-(4-tert-butylphenyl)urea
CID 67988948
1-[3-[[(4R,6S,6aS)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67975426
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 57384118
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-hydroxyethyl)amino]propyl]-3-(4-tert-butylphenyl)urea
CID 57406960

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea (CID 123946470) is 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCS(=O)(=O)CC2CC(C)(n3cnc4c(N)ncnc43)CO2)cc1.
What is the InChIKey of 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is ZBNWUWUETPVHDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H35N7O4S/c1-24(2,3)17-6-8-18(9-7-17)31-23(33)27-10-5-11-37(34,35)13-19-12-25(4,14-36-19)32-16-30-20-21(26)28-15-29-22(20)32/h6-9,15-16,19H,5,10-14H2,1-4H3,(H2,26,28,29)(H2,27,31,33).
What are the key properties of 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 529.67 g/mol, XLogP of 2.84, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123946470), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).