1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea

C24H33N7O5S — CID 123392733

IUPAC1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)CC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1
InChIInChI=1S/C24H33N7O5S/c1-23(2,3)15-5-7-16(8-6-15)30-22(33)26-9-4-10-37(35)11-17-19(32)24(34,12-36-17)31-14-29-18-20(25)27-13-28-21(18)31/h5-8,13-14,17,19,32,34H,4,9-12H2,1-3H3,(H2,25,27,28)(H2,26,30,33)
InChIKeyHNUPIGVCEDUKRP-UHFFFAOYSA-N
MW531.64 g/mol
LogP1.07
Rot. Bonds8

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

1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123392733) has the molecular formula C24H33N7O5S and a molecular weight of 531.64 g/mol. Its IUPAC name is 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID123392733
Molecular FormulaC24H33N7O5S
Molecular Weight531.64 g/mol
Exact Mass531.23
IUPAC Name1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCS(=O)CC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1
InChIInChI=1S/C24H33N7O5S/c1-23(2,3)15-5-7-16(8-6-15)30-22(33)26-9-4-10-37(35)11-17-19(32)24(34,12-36-17)31-14-29-18-20(25)27-13-28-21(18)31/h5-8,13-14,17,19,32,34H,4,9-12H2,1-3H3,(H2,25,27,28)(H2,26,30,33)
InChIKeyHNUPIGVCEDUKRP-UHFFFAOYSA-N
XLogP1.07
TPSA177.51 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 51.07
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

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-[[(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
(3R,4R)-4-(6-aminopurin-9-yl)-2-[4-(6-tert-butyl-1H-benzimidazol-2-yl)butylsulfinylmethyl]oxolane-3,4-diol
CID 163702950
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-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123946470
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-[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-[[(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
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-[[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-[[(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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea (CID 123392733) is 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCS(=O)CC2OCC(O)(n3cnc4c(N)ncnc43)C2O)cc1.
What is the InChIKey of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is HNUPIGVCEDUKRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H33N7O5S/c1-23(2,3)15-5-7-16(8-6-15)30-22(33)26-9-4-10-37(35)11-17-19(32)24(34,12-36-17)31-14-29-18-20(25)27-13-28-21(18)31/h5-8,13-14,17,19,32,34H,4,9-12H2,1-3H3,(H2,25,27,28)(H2,26,30,33).
What are the key properties of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 531.64 g/mol, XLogP of 1.07, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfinyl]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123392733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).