1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

C182H222N54O18 — CID 159101748

IUPAC1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1.CCc1cnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6C[C@H](n7ncc(CC)n7)[C@@H](O)[C@H]6O)CC5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.CCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C70H79N15O5.C66H75N19O9.C46H68N20O4/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85;1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85;1-7-25-19-49-65(57-25)33-17-31(37(67)39(33)69)63-23-47-35-41(53-45(55-43(35)63)61-15-13-29(21-61)59(3)4)51-27-9-11-28(12-10-27)52-42-36-44(56-46(54-42)62-16-14-30(22-62)60(5)6)64(24-48-36)32-18-34(40(70)38(32)68)66-50-20-26(8-2)58-66/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79);5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73);19-20,23-24,27-34,37-40,67-70H,7-18,21-22H2,1-6H3,(H,51,53,55)(H,52,54,56)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+;36-,37-,50+,51+,52-,53-,58-,59-,60+,61+;27?,28?,29-,30-,31-,32-,33+,34+,37+,38+,39-,40-/m001/s1
InChIKeyKDJJVHLXJRNMQX-DUYZOYEDSA-N
MW3454.14 g/mol
LogP15.63
Rot. Bonds58

About 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one

1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (PubChem CID 159101748) has the molecular formula C182H222N54O18 and a molecular weight of 3454.14 g/mol. Its IUPAC name is 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.

Molecular Properties

Compound Name1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
PubChem CID159101748
Molecular FormulaC182H222N54O18
Molecular Weight3454.14 g/mol
Exact Mass3451.81
IUPAC Name1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
SMILESCCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1.CCc1cnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6C[C@H](n7ncc(CC)n7)[C@@H](O)[C@H]6O)CC5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.CCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1
InChIInChI=1S/C70H79N15O5.C66H75N19O9.C46H68N20O4/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85;1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85;1-7-25-19-49-65(57-25)33-17-31(37(67)39(33)69)63-23-47-35-41(53-45(55-43(35)63)61-15-13-29(21-61)59(3)4)51-27-9-11-28(12-10-27)52-42-36-44(56-46(54-42)62-16-14-30(22-62)60(5)6)64(24-48-36)32-18-34(40(70)38(32)68)66-50-20-26(8-2)58-66/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79);5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73);19-20,23-24,27-34,37-40,67-70H,7-18,21-22H2,1-6H3,(H,51,53,55)(H,52,54,56)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+;36-,37-,50+,51+,52-,53-,58-,59-,60+,61+;27?,28?,29-,30-,31-,32-,33+,34+,37+,38+,39-,40-/m001/s1
InChIKeyKDJJVHLXJRNMQX-DUYZOYEDSA-N
XLogP15.63
TPSA877.72 Ų
H-Bond Donors20
H-Bond Acceptors72
Rotatable Bonds58
Heavy Atoms254
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003454.14
LogP ≤ 515.63
H-Bond Donors ≤ 520
H-Bond Acceptors ≤ 1072

Analyze 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one with MolForge

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Related Compounds

1-[1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 59418814
1,3-bis[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 59418820
1,3-bis[(3R)-1-[6-[bis(4-methoxyphenyl)methylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]urea
CID 59418870
1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 59418923
1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one
CID 59419027
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)pyrazol-1-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59496980
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[4-(hydroxymethyl)triazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59497010
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[5-(hydroxymethyl)tetrazol-2-yl]cyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-3-ylurea
CID 59497026
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-3-ylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630387
N-[(1S,2R,3S,4R)-4-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-2-[4-(pyridin-2-ylmethylcarbamoylamino)pyrazol-1-yl]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 66630841
1-((R)-1-{6-[2,2-Bis-(4-hydroxy-phenyl)-ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyl-tetrazol-2-yl)-2,3-dihydroxy-cyclopentyl]-9H-purin-2-yl}-pyrrolidin-3-yl)-3-pyridin-4-yl-urea hydrochloride
CID 66735996
1-[(3R)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-pyridin-4-ylurea
CID 66735997

Frequently Asked Questions

What is the IUPAC name of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The IUPAC name of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one (CID 159101748) is 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one.
What is the SMILES notation for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The canonical SMILES for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is CCc1cnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccccc5)c5ccccc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccccc8)c8ccccc8)c8ncn([C@@H]9C[C@H](n%10cc(CC)cn%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)c1.CCc1cnn([C@H]2C[C@@H](n3cnc4c(NC5CCC(Nc6nc(N7CC[C@@H](N(C)C)C7)nc7c6ncn7[C@@H]6C[C@H](n7ncc(CC)n7)[C@@H](O)[C@H]6O)CC5)nc(N5CC[C@@H](N(C)C)C5)nc43)[C@H](O)[C@@H]2O)n1.CCc1nnn([C@H]2C[C@@H](n3cnc4c(CCC(c5ccc(O)cc5)c5ccc(O)cc5)nc(N5CC[C@@H](CC(=O)C[C@@H]6CCN(c7nc(NCC(c8ccc(O)cc8)c8ccc(O)cc8)c8ncn([C@@H]9C[C@H](n%10nnc(CC)n%10)[C@@H](O)[C@H]9O)c8n7)C6)C5)nc43)[C@H](O)[C@@H]2O)n1.
What is the InChIKey of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
The InChIKey is KDJJVHLXJRNMQX-DUYZOYEDSA-N. The full InChI is InChI=1S/C70H79N15O5.C66H75N19O9.C46H68N20O4/c1-3-44-35-74-84(40-44)58-33-56(62(87)64(58)89)82-42-72-60-55(26-25-53(48-17-9-5-10-18-48)49-19-11-6-12-20-49)76-69(78-67(60)82)80-29-27-46(38-80)31-52(86)32-47-28-30-81(39-47)70-77-66(71-37-54(50-21-13-7-14-22-50)51-23-15-8-16-24-51)61-68(79-70)83(43-73-61)57-34-59(65(90)63(57)88)85-41-45(4-2)36-75-85;1-3-54-74-78-84(76-54)52-29-50(58(91)60(52)93)82-34-68-56-49(22-21-47(38-5-13-42(86)14-6-38)39-7-15-43(87)16-8-39)70-65(72-63(56)82)80-25-23-36(32-80)27-46(90)28-37-24-26-81(33-37)66-71-62(67-31-48(40-9-17-44(88)18-10-40)41-11-19-45(89)20-12-41)57-64(73-66)83(35-69-57)51-30-53(61(94)59(51)92)85-77-55(4-2)75-79-85;1-7-25-19-49-65(57-25)33-17-31(37(67)39(33)69)63-23-47-35-41(53-45(55-43(35)63)61-15-13-29(21-61)59(3)4)51-27-9-11-28(12-10-27)52-42-36-44(56-46(54-42)62-16-14-30(22-62)60(5)6)64(24-48-36)32-18-34(40(70)38(32)68)66-50-20-26(8-2)58-66/h5-24,35-36,40-43,46-47,53-54,56-59,62-65,87-90H,3-4,25-34,37-39H2,1-2H3,(H,71,77,79);5-20,34-37,47-48,50-53,58-61,86-89,91-94H,3-4,21-33H2,1-2H3,(H,67,71,73);19-20,23-24,27-34,37-40,67-70H,7-18,21-22H2,1-6H3,(H,51,53,55)(H,52,54,56)/t46-,47-,56+,57+,58-,59-,62-,63-,64+,65+;36-,37-,50+,51+,52-,53-,58-,59-,60+,61+;27?,28?,29-,30-,31-,32-,33+,34+,37+,38+,39-,40-/m001/s1.
What are the key properties of 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one?
1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one has a molecular weight of 3454.14 g/mol, XLogP of 15.63, 58 rotatable bonds, 20 hydrogen bond donors, and 72 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3S)-1-[6-[2,2-bis(4-hydroxyphenyl)ethylamino]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-[3,3-bis(4-hydroxyphenyl)propyl]-9-[(1R,2S,3R,4S)-4-(5-ethyltetrazol-2-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one;(1R,2S,3R,5S)-3-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[4-[[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-9-[(1R,2S,3R,4S)-4-(4-ethyltriazol-2-yl)-2,3-dihydroxycyclopentyl]purin-6-yl]amino]cyclohexyl]amino]purin-9-yl]-5-(4-ethyltriazol-2-yl)cyclopentane-1,2-diol;1-[(3S)-1-[6-(2,2-diphenylethylamino)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]-3-[(3S)-1-[6-(3,3-diphenylpropyl)-9-[(1R,2S,3R,4S)-4-(4-ethylpyrazol-1-yl)-2,3-dihydroxycyclopentyl]purin-2-yl]pyrrolidin-3-yl]propan-2-one is sourced from PubChem (CID 159101748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).