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

C33H44N8O5 — CID 140931415

IUPAC1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)cc1
InChIInChI=1S/C33H44N8O5/c1-33(2,3)22-10-12-23(13-11-22)40-32(45)36-14-6-7-20(16-35-17-21-8-4-5-9-24(21)42)15-25-27(43)28(44)31(46-25)41-19-39-26-29(34)37-18-38-30(26)41/h4-5,8-13,18-20,25,27-28,31,35,42-44H,6-7,14-17H2,1-3H3,(H2,34,37,38)(H2,36,40,45)/t20-,25+,27?,28-,31+/m0/s1
InChIKeyHAXCAQLLFBNOAU-FOBONHDBSA-N
MW632.77 g/mol
LogP3.43
Rot. Bonds12

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

1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea (PubChem CID 140931415) has the molecular formula C33H44N8O5 and a molecular weight of 632.77 g/mol. Its IUPAC name is 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
PubChem CID140931415
Molecular FormulaC33H44N8O5
Molecular Weight632.77 g/mol
Exact Mass632.34
IUPAC Name1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)cc1
InChIInChI=1S/C33H44N8O5/c1-33(2,3)22-10-12-23(13-11-22)40-32(45)36-14-6-7-20(16-35-17-21-8-4-5-9-24(21)42)15-25-27(43)28(44)31(46-25)41-19-39-26-29(34)37-18-38-30(26)41/h4-5,8-13,18-20,25,27-28,31,35,42-44H,6-7,14-17H2,1-3H3,(H2,34,37,38)(H2,36,40,45)/t20-,25+,27?,28-,31+/m0/s1
InChIKeyHAXCAQLLFBNOAU-FOBONHDBSA-N
XLogP3.43
TPSA192.70 Ų
H-Bond Donors7
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500632.77
LogP ≤ 53.43
H-Bond Donors ≤ 57
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea with MolForge

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Related Compounds

1-[(4S)-4-[[(2R,3R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea
CID 163604895
1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-butylphenyl)urea
CID 129069774
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-[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,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67973378
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
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
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-[1-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfonyl]propyl]-3-(4-tert-butylphenyl)urea
CID 67977225
1-[3-[[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methylsulfanyl]propyl]-3-(4-bromophenyl)urea
CID 70678246
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-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea (CID 140931415) is 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCC[C@H](CNCc2ccccc2O)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@@H](O)C2O)cc1.
What is the InChIKey of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is HAXCAQLLFBNOAU-FOBONHDBSA-N. The full InChI is InChI=1S/C33H44N8O5/c1-33(2,3)22-10-12-23(13-11-22)40-32(45)36-14-6-7-20(16-35-17-21-8-4-5-9-24(21)42)15-25-27(43)28(44)31(46-25)41-19-39-26-29(34)37-18-38-30(26)41/h4-5,8-13,18-20,25,27-28,31,35,42-44H,6-7,14-17H2,1-3H3,(H2,34,37,38)(H2,36,40,45)/t20-,25+,27?,28-,31+/m0/s1.
What are the key properties of 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea?
1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 632.77 g/mol, XLogP of 3.43, 12 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-4-[[(2R,4S,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]-5-[(2-hydroxyphenyl)methylamino]pentyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 140931415), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).