(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide

C185H254ClN55O35 — CID 157381958

IUPAC(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide
SMILESCC(C)(C)c1ccc(NC(=O)NCCCC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCNC(=O)CCc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)CCc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)CC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1cccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.O=C=O.[H]/N=C/CCCN(CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O5.C25H35N7O4.C25H34N6O5.C24H33N7O4.2C23H31N7O4.C22H28ClN7O4.C16H26N8O3.CO2/c1-26(2,3)17-8-5-16(6-9-17)7-10-19(33)36-12-11-31(4)13-18-21(34)22(35)25(37-18)32-15-30-20-23(27)28-14-29-24(20)32;1-25(2,3)16-7-5-15(6-8-16)11-18(33)27-9-10-31(4)12-17-20(34)21(35)24(36-17)32-14-30-19-22(26)28-13-29-23(19)32;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31;1-24(2,3)14-7-9-15(10-8-14)30-23(34)26-11-5-4-6-16-18(32)19(33)22(35-16)31-13-29-17-20(25)27-12-28-21(17)31;1-14-3-5-15(6-4-14)7-8-17(31)25-9-10-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-14-4-3-5-15(10-14)6-7-17(31)25-8-9-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-29(9-8-25-16(31)7-4-13-2-5-14(23)6-3-13)10-15-18(32)19(33)22(34-15)30-12-28-17-20(24)26-11-27-21(17)30;17-3-1-2-5-23(6-4-18)7-10-12(25)13(26)16(27-10)24-9-22-11-14(19)20-8-21-15(11)24;2-1-3/h5-6,8-9,14-15,18,21-22,25,34-35H,7,10-13H2,1-4H3,(H2,27,28,29);5-8,13-14,17,20-21,24,34-35H,9-12H2,1-4H3,(H,27,33)(H2,26,28,29);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28);7-10,12-13,16,18-19,22,32-33H,4-6,11H2,1-3H3,(H2,25,27,28)(H2,26,30,34);3-6,12-13,16,19-20,23,32-33H,7-11H2,1-2H3,(H,25,31)(H2,24,26,27);3-5,10,12-13,16,19-20,23,32-33H,6-9,11H2,1-2H3,(H,25,31)(H2,24,26,27);2-3,5-6,11-12,15,18-19,22,32-33H,4,7-10H2,1H3,(H,25,31)(H2,24,26,27);3,8-10,12-13,16-17,25-26H,1-2,4-7,18H2,(H2,19,20,21);/b;;;;;;;17-3+;/t18-,21-,22-,25-;17-,20-,21-,24-;17?,20-,21-,24-;16-,18-,19-,22-;2*16-,19-,20-,23-;15-,18-,19-,22-;10-,12-,13-,16-;/m11111111./s1
InChIKeyBKZIICYITHPDEE-ZPRLAZKHSA-N
MW3843.87 g/mol
LogP3.94
Rot. Bonds68

About (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide

(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide (PubChem CID 157381958) has the molecular formula C185H254ClN55O35 and a molecular weight of 3843.87 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide
PubChem CID157381958
Molecular FormulaC185H254ClN55O35
Molecular Weight3843.87 g/mol
Exact Mass3840.95
IUPAC Name(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide
SMILESCC(C)(C)c1ccc(NC(=O)NCCCC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCNC(=O)CCc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)CCc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)CC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1cccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.O=C=O.[H]/N=C/CCCN(CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C26H36N6O5.C25H35N7O4.C25H34N6O5.C24H33N7O4.2C23H31N7O4.C22H28ClN7O4.C16H26N8O3.CO2/c1-26(2,3)17-8-5-16(6-9-17)7-10-19(33)36-12-11-31(4)13-18-21(34)22(35)25(37-18)32-15-30-20-23(27)28-14-29-24(20)32;1-25(2,3)16-7-5-15(6-8-16)11-18(33)27-9-10-31(4)12-17-20(34)21(35)24(36-17)32-14-30-19-22(26)28-13-29-23(19)32;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31;1-24(2,3)14-7-9-15(10-8-14)30-23(34)26-11-5-4-6-16-18(32)19(33)22(35-16)31-13-29-17-20(25)27-12-28-21(17)31;1-14-3-5-15(6-4-14)7-8-17(31)25-9-10-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-14-4-3-5-15(10-14)6-7-17(31)25-8-9-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-29(9-8-25-16(31)7-4-13-2-5-14(23)6-3-13)10-15-18(32)19(33)22(34-15)30-12-28-17-20(24)26-11-27-21(17)30;17-3-1-2-5-23(6-4-18)7-10-12(25)13(26)16(27-10)24-9-22-11-14(19)20-8-21-15(11)24;2-1-3/h5-6,8-9,14-15,18,21-22,25,34-35H,7,10-13H2,1-4H3,(H2,27,28,29);5-8,13-14,17,20-21,24,34-35H,9-12H2,1-4H3,(H,27,33)(H2,26,28,29);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28);7-10,12-13,16,18-19,22,32-33H,4-6,11H2,1-3H3,(H2,25,27,28)(H2,26,30,34);3-6,12-13,16,19-20,23,32-33H,7-11H2,1-2H3,(H,25,31)(H2,24,26,27);3-5,10,12-13,16,19-20,23,32-33H,6-9,11H2,1-2H3,(H,25,31)(H2,24,26,27);2-3,5-6,11-12,15,18-19,22,32-33H,4,7-10H2,1H3,(H,25,31)(H2,24,26,27);3,8-10,12-13,16-17,25-26H,1-2,4-7,18H2,(H2,19,20,21);/b;;;;;;;17-3+;/t18-,21-,22-,25-;17-,20-,21-,24-;17?,20-,21-,24-;16-,18-,19-,22-;2*16-,19-,20-,23-;15-,18-,19-,22-;10-,12-,13-,16-;/m11111111./s1
InChIKeyBKZIICYITHPDEE-ZPRLAZKHSA-N
XLogP3.94
TPSA1271.30 Ų
H-Bond Donors32
H-Bond Acceptors84
Rotatable Bonds68
Heavy Atoms276
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003843.87
LogP ≤ 53.94
H-Bond Donors ≤ 532
H-Bond Acceptors ≤ 1084

Analyze (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide 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 (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide?
The IUPAC name of (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide (CID 157381958) is (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide.
What is the SMILES notation for (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide?
The canonical SMILES for (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide is CC(C)(C)c1ccc(NC(=O)NCCCC[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.CN(CCNC(=O)CCc1ccc(Cl)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCNC(=O)Cc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)CCc1ccc(C(C)(C)C)cc1)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.CN(CCOC(=O)Cc1ccc(C(C)(C)C)cc1)CC1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.Cc1ccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)cc1.Cc1cccc(CCC(=O)NCCN(C)C[C@H]2O[C@@H](n3cnc4c(N)ncnc43)[C@H](O)[C@@H]2O)c1.O=C=O.[H]/N=C/CCCN(CCN)C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide?
The InChIKey is BKZIICYITHPDEE-ZPRLAZKHSA-N. The full InChI is InChI=1S/C26H36N6O5.C25H35N7O4.C25H34N6O5.C24H33N7O4.2C23H31N7O4.C22H28ClN7O4.C16H26N8O3.CO2/c1-26(2,3)17-8-5-16(6-9-17)7-10-19(33)36-12-11-31(4)13-18-21(34)22(35)25(37-18)32-15-30-20-23(27)28-14-29-24(20)32;1-25(2,3)16-7-5-15(6-8-16)11-18(33)27-9-10-31(4)12-17-20(34)21(35)24(36-17)32-14-30-19-22(26)28-13-29-23(19)32;1-25(2,3)16-7-5-15(6-8-16)11-18(32)35-10-9-30(4)12-17-20(33)21(34)24(36-17)31-14-29-19-22(26)27-13-28-23(19)31;1-24(2,3)14-7-9-15(10-8-14)30-23(34)26-11-5-4-6-16-18(32)19(33)22(35-16)31-13-29-17-20(25)27-12-28-21(17)31;1-14-3-5-15(6-4-14)7-8-17(31)25-9-10-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-14-4-3-5-15(10-14)6-7-17(31)25-8-9-29(2)11-16-19(32)20(33)23(34-16)30-13-28-18-21(24)26-12-27-22(18)30;1-29(9-8-25-16(31)7-4-13-2-5-14(23)6-3-13)10-15-18(32)19(33)22(34-15)30-12-28-17-20(24)26-11-27-21(17)30;17-3-1-2-5-23(6-4-18)7-10-12(25)13(26)16(27-10)24-9-22-11-14(19)20-8-21-15(11)24;2-1-3/h5-6,8-9,14-15,18,21-22,25,34-35H,7,10-13H2,1-4H3,(H2,27,28,29);5-8,13-14,17,20-21,24,34-35H,9-12H2,1-4H3,(H,27,33)(H2,26,28,29);5-8,13-14,17,20-21,24,33-34H,9-12H2,1-4H3,(H2,26,27,28);7-10,12-13,16,18-19,22,32-33H,4-6,11H2,1-3H3,(H2,25,27,28)(H2,26,30,34);3-6,12-13,16,19-20,23,32-33H,7-11H2,1-2H3,(H,25,31)(H2,24,26,27);3-5,10,12-13,16,19-20,23,32-33H,6-9,11H2,1-2H3,(H,25,31)(H2,24,26,27);2-3,5-6,11-12,15,18-19,22,32-33H,4,7-10H2,1H3,(H,25,31)(H2,24,26,27);3,8-10,12-13,16-17,25-26H,1-2,4-7,18H2,(H2,19,20,21);/b;;;;;;;17-3+;/t18-,21-,22-,25-;17-,20-,21-,24-;17?,20-,21-,24-;16-,18-,19-,22-;2*16-,19-,20-,23-;15-,18-,19-,22-;10-,12-,13-,16-;/m11111111./s1.
What are the key properties of (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide?
(2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide has a molecular weight of 3843.87 g/mol, XLogP of 3.94, 68 rotatable bonds, 32 hydrogen bond donors, and 84 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-[[2-aminoethyl(4-iminobutyl)amino]methyl]-5-(6-aminopurin-9-yl)oxolane-3,4-diol;1-[4-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]butyl]-3-(4-tert-butylphenyl)urea;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-2-(4-tert-butylphenyl)acetamide;2-[[(3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 2-(4-tert-butylphenyl)acetate;2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl 3-(4-tert-butylphenyl)propanoate;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-chlorophenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(3-methylphenyl)propanamide;N-[2-[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-methylamino]ethyl]-3-(4-methylphenyl)propanamide;carbon dioxide is sourced from PubChem (CID 157381958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).