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

C28H42N8O4 — CID 123246922

IUPAC1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OCC(O)(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C28H42N8O4/c1-18(2)13-35(12-6-11-30-26(38)34-20-9-7-19(8-10-20)27(3,4)5)14-21-23(37)28(39,15-40-21)36-17-33-22-24(29)31-16-32-25(22)36/h7-10,16-18,21,23,37,39H,6,11-15H2,1-5H3,(H2,29,31,32)(H2,30,34,38)
InChIKeyPZZBJCKFDOSTOY-UHFFFAOYSA-N
MW554.70 g/mol
LogP2.28
Rot. Bonds10

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

1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea (PubChem CID 123246922) has the molecular formula C28H42N8O4 and a molecular weight of 554.70 g/mol. Its IUPAC name is 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
PubChem CID123246922
Molecular FormulaC28H42N8O4
Molecular Weight554.70 g/mol
Exact Mass554.33
IUPAC Name1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OCC(O)(n2cnc3c(N)ncnc32)C1O
InChIInChI=1S/C28H42N8O4/c1-18(2)13-35(12-6-11-30-26(38)34-20-9-7-19(8-10-20)27(3,4)5)14-21-23(37)28(39,15-40-21)36-17-33-22-24(29)31-16-32-25(22)36/h7-10,16-18,21,23,37,39H,6,11-15H2,1-5H3,(H2,29,31,32)(H2,30,34,38)
InChIKeyPZZBJCKFDOSTOY-UHFFFAOYSA-N
XLogP2.28
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.70
LogP ≤ 52.28
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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Related Compounds

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)-4-hydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(4-tert-butylphenyl)urea
CID 123354607
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-[[4-(6-aminopurin-9-yl)-4-methyloxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 123946470
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-[[3a-(6-aminopurin-9-yl)-2,2-dimethyl-6,6a-dihydro-4H-furo[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea
CID 123248652
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-[[(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
N-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-3-[(4-tert-butylphenyl)carbamoylamino]-N-methylpropanamide
CID 67973266

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea (CID 123246922) is 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea is CC(C)CN(CCCNC(=O)Nc1ccc(C(C)(C)C)cc1)CC1OCC(O)(n2cnc3c(N)ncnc32)C1O.
What is the InChIKey of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is PZZBJCKFDOSTOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H42N8O4/c1-18(2)13-35(12-6-11-30-26(38)34-20-9-7-19(8-10-20)27(3,4)5)14-21-23(37)28(39,15-40-21)36-17-33-22-24(29)31-16-32-25(22)36/h7-10,16-18,21,23,37,39H,6,11-15H2,1-5H3,(H2,29,31,32)(H2,30,34,38).
What are the key properties of 1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[4-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 554.70 g/mol, XLogP of 2.28, 10 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]methyl-(2-methylpropyl)amino]propyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 123246922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).