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

C132H194N40O20 — CID 157081277

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

1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea (PubChem CID 157081277) has the molecular formula C132H194N40O20 and a molecular weight of 2661.26 g/mol. Its IUPAC name is 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea.

Molecular Properties

• Compound Name: 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea
• PubChem CID: 157081277
• Molecular Formula: C132H194N40O20
• Molecular Weight: 2661.26 g/mol
• Exact Mass: 2659.54
• IUPAC Name: 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea
• SMILES: CC(CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CCC(CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CC[C@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.C[C@@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.C[C@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/2C27H40N8O4.3C26H38N8O4/c2*1-6-17(32-26(38)33-18-9-7-16(8-10-18)27(2,3)4)11-12-34(5)13-19-21(36)22(37)25(39-19)35-15-31-20-23(28)29-14-30-24(20)35;3*1-15(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/h2*7-10,14-15,17,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,29,30)(H2,32,33,38);3*6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,28,29)(H2,31,32,37)/t17?,19?,21-,22-,25?;17-,19?,21-,22-,25?;15?,18?,20-,21-,24?;15-,18?,20+,21+,24?;15-,18?,20-,21-,24?/m11101/s1
• InChIKey: ADOOWZOBPFTDBO-QCHFYIOWSA-N
• XLogP: 10.07
• TPSA: 818.40 Ų
• H-Bond Donors: 25
• H-Bond Acceptors: 50
• Rotatable Bonds: 42
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2661.26
LogP ≤ 5	10.07
H-Bond Donors ≤ 5	25
H-Bond Acceptors ≤ 10	50

Frequently Asked Questions

What is the IUPAC name of 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea?

The IUPAC name of 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea (CID 157081277) is 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea.

What is the SMILES notation for 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea?

The canonical SMILES for 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea is CC(CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CCC(CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.CC[C@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.C[C@@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.C[C@H](CCN(C)CC1OC(n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O)NC(=O)Nc1ccc(C(C)(C)C)cc1.

What is the InChIKey of 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea?

The InChIKey is ADOOWZOBPFTDBO-QCHFYIOWSA-N. The full InChI is InChI=1S/2C27H40N8O4.3C26H38N8O4/c2*1-6-17(32-26(38)33-18-9-7-16(8-10-18)27(2,3)4)11-12-34(5)13-19-21(36)22(37)25(39-19)35-15-31-20-23(28)29-14-30-24(20)35;3*1-15(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/h2*7-10,14-15,17,19,21-22,25,36-37H,6,11-13H2,1-5H3,(H2,28,29,30)(H2,32,33,38);3*6-9,13-15,18,20-21,24,35-36H,10-12H2,1-5H3,(H2,27,28,29)(H2,31,32,37)/t17?,19?,21-,22-,25?;17-,19?,21-,22-,25?;15?,18?,20-,21-,24?;15-,18?,20+,21+,24?;15-,18?,20-,21-,24?/m11101/s1.

What are the key properties of 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea?

1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea has a molecular weight of 2661.26 g/mol, XLogP of 10.07, 42 rotatable bonds, 25 hydrogen bond donors, and 50 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2R)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[(2S)-4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[4-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea;1-[(3R)-1-[[(3S,4R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]pentan-3-yl]-3-(4-tert-butylphenyl)urea is sourced from PubChem (CID 157081277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).