1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea

C26H46N8O4 — CID 90369992

IUPAC1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea
SMILESC[C@@H](CCN(C)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46N8O4/c1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34/h6-9,15,18-24,28-30,35-36H,10-14,27H2,1-5H3,(H2,31,32,37)/t15-,18+,19?,20+,21+,22?,23?,24+/m0/s1
InChIKeyKCCJPWNTZSCMRH-VPXHHPAQSA-N
MW534.71 g/mol
LogP-0.74
Rot. Bonds8

About 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea

1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea (PubChem CID 90369992) has the molecular formula C26H46N8O4 and a molecular weight of 534.71 g/mol. Its IUPAC name is 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

Compound Name1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea
PubChem CID90369992
Molecular FormulaC26H46N8O4
Molecular Weight534.71 g/mol
Exact Mass534.36
IUPAC Name1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea
SMILESC[C@@H](CCN(C)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1
InChIInChI=1S/C26H46N8O4/c1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34/h6-9,15,18-24,28-30,35-36H,10-14,27H2,1-5H3,(H2,31,32,37)/t15-,18+,19?,20+,21+,22?,23?,24+/m0/s1
InChIKeyKCCJPWNTZSCMRH-VPXHHPAQSA-N
XLogP-0.74
TPSA159.41 Ų
H-Bond Donors8
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.71
LogP ≤ 5-0.74
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1010

Analyze 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-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-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea?
The IUPAC name of 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea (CID 90369992) is 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea.
What is the SMILES notation for 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea?
The canonical SMILES for 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea is C[C@@H](CCN(C)C[C@H]1O[C@@H](N2CNC3C(N)NCNC32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.
What is the InChIKey of 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea?
The InChIKey is KCCJPWNTZSCMRH-VPXHHPAQSA-N. The full InChI is InChI=1S/C26H46N8O4/c1-15(31-25(37)32-17-8-6-16(7-9-17)26(2,3)4)10-11-33(5)12-18-20(35)21(36)24(38-18)34-14-30-19-22(27)28-13-29-23(19)34/h6-9,15,18-24,28-30,35-36H,10-14,27H2,1-5H3,(H2,31,32,37)/t15-,18+,19?,20+,21+,22?,23?,24+/m0/s1.
What are the key properties of 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea?
1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea has a molecular weight of 534.71 g/mol, XLogP of -0.74, 8 rotatable bonds, 8 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-amino-1,2,3,4,5,6,7,8-octahydropurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 90369992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).