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

C26H38N8O4 — CID 67988955

IUPAC1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea
SMILESCC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H38N8O4/c1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)34-14-31-19-22(27)29-13-30-23(19)34/h6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37)/t15?,18-,20-,21-,24-/m1/s1
InChIKeyPFYPVZCYAJWGGR-QRQSEGCHSA-N
MW526.64 g/mol
LogP1.71
Rot. Bonds8

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

1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea (PubChem CID 67988955) has the molecular formula C26H38N8O4 and a molecular weight of 526.64 g/mol. Its IUPAC name is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea
PubChem CID67988955
Molecular FormulaC26H38N8O4
Molecular Weight526.64 g/mol
Exact Mass526.30
IUPAC Name1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea
SMILESCC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H38N8O4/c1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)34-14-31-19-22(27)29-13-30-23(19)34/h6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37)/t15?,18-,20-,21-,24-/m1/s1
InChIKeyPFYPVZCYAJWGGR-QRQSEGCHSA-N
XLogP1.71
TPSA163.68 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.64
LogP ≤ 51.71
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

Analyze 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-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

Frequently Asked Questions

What is the IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea (CID 67988955) is 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea is CC(CNC(=O)Nc1ccc(C(C)(C)C)cc1)CN(C)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea?
The InChIKey is PFYPVZCYAJWGGR-QRQSEGCHSA-N. The full InChI is InChI=1S/C26H38N8O4/c1-15(10-28-25(37)32-17-8-6-16(7-9-17)26(2,3)4)11-33(5)12-18-20(35)21(36)24(38-18)34-14-31-19-22(27)29-13-30-23(19)34/h6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,29,30)(H2,28,32,37)/t15?,18-,20-,21-,24-/m1/s1.
What are the key properties of 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea?
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea has a molecular weight of 526.64 g/mol, XLogP of 1.71, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]-2-methylpropyl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 67988955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).