1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea

C160H217Cl5FN57O29 — CID 160992337

IUPAC1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(CCN)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(F)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1cccc(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H39N9O4.C26H38N8O5.C24H34N8O4.C21H26Cl2N8O4.C21H26ClFN8O4.2C21H27ClN8O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-10-4-11-34(12-9-27)13-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-14(2)15-5-7-16(8-6-15)30-24(35)26-9-4-10-31(3)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32;1-30(6-2-5-25-21(34)29-11-3-4-12(22)13(23)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-30(6-2-5-25-21(34)29-11-3-4-13(23)12(22)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-29(8-2-7-24-21(33)28-13-5-3-12(22)4-6-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30;1-29(7-3-6-24-21(33)28-13-5-2-4-12(22)8-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30/h5-8,14-15,18,20-21,24,36-37H,4,9-13,27H2,1-3H3,(H2,28,30,31)(H2,29,33,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35);2*3-4,7,9-10,14,16-17,20,32-33H,2,5-6,8H2,1H3,(H2,24,26,27)(H2,25,29,34);3-6,10-11,14,16-17,20,31-32H,2,7-9H2,1H3,(H2,23,25,26)(H2,24,28,33);2,4-5,8,10-11,14,16-17,20,31-32H,3,6-7,9H2,1H3,(H2,23,25,26)(H2,24,28,33)/t2*18-,20-,21-,24-;17-,19-,20-,23-;4*14-,16-,17-,20-/m1111111/s1
InChIKeyTUUJTQLKBDEFET-UWOTZSNMSA-N
MW3599.13 g/mol
LogP7.01
Rot. Bonds61

About 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea

1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea (PubChem CID 160992337) has the molecular formula C160H217Cl5FN57O29 and a molecular weight of 3599.13 g/mol. Its IUPAC name is 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea.

Molecular Properties

Compound Name1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea
PubChem CID160992337
Molecular FormulaC160H217Cl5FN57O29
Molecular Weight3599.13 g/mol
Exact Mass3594.57
IUPAC Name1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea
SMILESCC(C)(C)c1ccc(NC(=O)NCCCN(CCN)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(F)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1cccc(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H39N9O4.C26H38N8O5.C24H34N8O4.C21H26Cl2N8O4.C21H26ClFN8O4.2C21H27ClN8O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-10-4-11-34(12-9-27)13-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-14(2)15-5-7-16(8-6-15)30-24(35)26-9-4-10-31(3)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32;1-30(6-2-5-25-21(34)29-11-3-4-12(22)13(23)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-30(6-2-5-25-21(34)29-11-3-4-13(23)12(22)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-29(8-2-7-24-21(33)28-13-5-3-12(22)4-6-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30;1-29(7-3-6-24-21(33)28-13-5-2-4-12(22)8-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30/h5-8,14-15,18,20-21,24,36-37H,4,9-13,27H2,1-3H3,(H2,28,30,31)(H2,29,33,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35);2*3-4,7,9-10,14,16-17,20,32-33H,2,5-6,8H2,1H3,(H2,24,26,27)(H2,25,29,34);3-6,10-11,14,16-17,20,31-32H,2,7-9H2,1H3,(H2,23,25,26)(H2,24,28,33);2,4-5,8,10-11,14,16-17,20,31-32H,3,6-7,9H2,1H3,(H2,23,25,26)(H2,24,28,33)/t2*18-,20-,21-,24-;17-,19-,20-,23-;4*14-,16-,17-,20-/m1111111/s1
InChIKeyTUUJTQLKBDEFET-UWOTZSNMSA-N
XLogP7.01
TPSA1192.01 Ų
H-Bond Donors37
H-Bond Acceptors72
Rotatable Bonds61
Heavy Atoms252
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003599.13
LogP ≤ 57.01
H-Bond Donors ≤ 537
H-Bond Acceptors ≤ 1072

Analyze 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea with MolForge

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Related Compounds

1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methylamino]propyl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(7-aminoimidazo[4,5-b]pyridin-3-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea
CID 158491156
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-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea
CID 57406777
1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea
CID 67973700
1-[3-[[(4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]propyl]-3-(4-tert-butyl-3-fluorophenyl)urea
CID 86702417
N-[3-[[(2R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-2-(4-tert-butylphenyl)acetamide
CID 130228092
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
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-5-[[4-(5-chloro-6-methyl-1H-benzimidazol-2-yl)butyl-propan-2-ylamino]methyl]oxolane-3,4-diol;1-[(2S)-4-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]butan-2-yl]-3-(4-tert-butylphenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-ethylphenyl)urea;5-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]-N-(4-tert-butylphenyl)pentanamide;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-[4-chloro-3-(trifluoromethyl)phenyl]urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-propan-2-ylamino]propyl]-3-(3-ethylphenyl)urea
CID 161142394
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-[2-[[(3aR,4R,6R,6aR)-4-(6-aminopurin-9-yl)-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl-methylamino]ethyl]-3-(4-tert-butylphenyl)urea
CID 90064308
butyl 4-[3-[[(2R,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propylcarbamoylamino]benzoate
CID 67973712

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea?
The IUPAC name of 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea (CID 160992337) is 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea.
What is the SMILES notation for 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea?
The canonical SMILES for 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea is CC(C)(C)c1ccc(NC(=O)NCCCN(CCN)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)(C)c1ccc(NC(=O)NCCCN(CCO)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CC(C)c1ccc(NC(=O)NCCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCCNC(=O)Nc1ccc(Cl)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1ccc(F)c(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCCNC(=O)Nc1cccc(Cl)c1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea?
The InChIKey is TUUJTQLKBDEFET-UWOTZSNMSA-N. The full InChI is InChI=1S/C26H39N9O4.C26H38N8O5.C24H34N8O4.C21H26Cl2N8O4.C21H26ClFN8O4.2C21H27ClN8O4/c1-26(2,3)16-5-7-17(8-6-16)33-25(38)29-10-4-11-34(12-9-27)13-18-20(36)21(37)24(39-18)35-15-32-19-22(28)30-14-31-23(19)35;1-26(2,3)16-5-7-17(8-6-16)32-25(38)28-9-4-10-33(11-12-35)13-18-20(36)21(37)24(39-18)34-15-31-19-22(27)29-14-30-23(19)34;1-14(2)15-5-7-16(8-6-15)30-24(35)26-9-4-10-31(3)11-17-19(33)20(34)23(36-17)32-13-29-18-21(25)27-12-28-22(18)32;1-30(6-2-5-25-21(34)29-11-3-4-12(22)13(23)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-30(6-2-5-25-21(34)29-11-3-4-13(23)12(22)7-11)8-14-16(32)17(33)20(35-14)31-10-28-15-18(24)26-9-27-19(15)31;1-29(8-2-7-24-21(33)28-13-5-3-12(22)4-6-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30;1-29(7-3-6-24-21(33)28-13-5-2-4-12(22)8-13)9-14-16(31)17(32)20(34-14)30-11-27-15-18(23)25-10-26-19(15)30/h5-8,14-15,18,20-21,24,36-37H,4,9-13,27H2,1-3H3,(H2,28,30,31)(H2,29,33,38);5-8,14-15,18,20-21,24,35-37H,4,9-13H2,1-3H3,(H2,27,29,30)(H2,28,32,38);5-8,12-14,17,19-20,23,33-34H,4,9-11H2,1-3H3,(H2,25,27,28)(H2,26,30,35);2*3-4,7,9-10,14,16-17,20,32-33H,2,5-6,8H2,1H3,(H2,24,26,27)(H2,25,29,34);3-6,10-11,14,16-17,20,31-32H,2,7-9H2,1H3,(H2,23,25,26)(H2,24,28,33);2,4-5,8,10-11,14,16-17,20,31-32H,3,6-7,9H2,1H3,(H2,23,25,26)(H2,24,28,33)/t2*18-,20-,21-,24-;17-,19-,20-,23-;4*14-,16-,17-,20-/m1111111/s1.
What are the key properties of 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea?
1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea has a molecular weight of 3599.13 g/mol, XLogP of 7.01, 61 rotatable bonds, 37 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-aminoethyl-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl]amino]propyl]-3-(4-tert-butylphenyl)urea;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;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chloro-4-fluorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-chlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(3,4-dichlorophenyl)urea;1-[3-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]propyl]-3-(4-propan-2-ylphenyl)urea is sourced from PubChem (CID 160992337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).