[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane

C160H223Cl14F3N41O44P3S — CID 160607705

IUPAC[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane
SMILESCC.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NC3CCCC3)nc(Cl)nc21.CCOP(C)(=O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F.CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2cc3c(Cl)nc(Cl)nc3n2)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.COC(C)(C)C.Clc1nc(Cl)c2cn[nH]c2n1.NC1CCCC1.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H33ClN5O6P.C18H24ClN5O4.C16H23ClN5O7P.C15H20ClN5O4.4C14H16Cl2N4O3.C11H18O5.C5H2Cl2N4.C5H10F3O5PS.C5H11N.C5H12O.C2H6/c1-5-31-35(4,29)12-30-11-15-16-17(34-22(2,3)33-16)20(32-15)28-19-14(10-24-28)18(26-21(23)27-19)25-13-8-6-7-9-13;1-18(2)27-12-11(8-25)26-16(13(12)28-18)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9;17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27;16-15-19-12(18-7-3-1-2-4-7)8-5-17-21(13(8)20-15)14-11(24)10(23)9(6-22)25-14;1-4-9-6(2)10(22-7(3)21)13(23-9)20-5-8-11(15)17-14(16)18-12(8)19-20;3*1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;6-3-2-1-8-11-4(2)10-5(7)9-3;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8;6-5-3-1-2-4-5;1-5(2,3)6-4;1-2/h10,13,15-17,20H,5-9,11-12H2,1-4H3,(H,25,26,27);7,9,11-13,16,25H,3-6,8H2,1-2H3,(H,21,22,23);5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27);5,7,9-11,14,22-24H,1-4,6H2,(H,18,19,20);4*5-6,9-10,13H,4H2,1-3H3;6,9-11H,5H2,1-4H3;1H,(H,8,9,10,11);3-4H2,1-2H3;5H,1-4,6H2;1-4H3;1-2H3/t15-,16-,17-,20-,35?;11-,12-,13-,16-;10-,11-,12-,15-;9-,10-,11-,14-;6-,9-,10-,13-;6-,9-,10-,13+;2*6-,9-,10-,13-;6-,9-,10-,11-;;;;;/m111111111...../s1
InChIKeyRFCFKEFCMBIAEP-TVNOXPSZSA-N
MW4103.11 g/mol
LogP27.51
Rot. Bonds44

About [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane

[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane (PubChem CID 160607705) has the molecular formula C160H223Cl14F3N41O44P3S and a molecular weight of 4103.11 g/mol. Its IUPAC name is [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane.

Molecular Properties

Compound Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane
PubChem CID160607705
Molecular FormulaC160H223Cl14F3N41O44P3S
Molecular Weight4103.11 g/mol
Exact Mass4094.10
IUPAC Name[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane
SMILESCC.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NC3CCCC3)nc(Cl)nc21.CCOP(C)(=O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F.CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2cc3c(Cl)nc(Cl)nc3n2)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.COC(C)(C)C.Clc1nc(Cl)c2cn[nH]c2n1.NC1CCCC1.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C22H33ClN5O6P.C18H24ClN5O4.C16H23ClN5O7P.C15H20ClN5O4.4C14H16Cl2N4O3.C11H18O5.C5H2Cl2N4.C5H10F3O5PS.C5H11N.C5H12O.C2H6/c1-5-31-35(4,29)12-30-11-15-16-17(34-22(2,3)33-16)20(32-15)28-19-14(10-24-28)18(26-21(23)27-19)25-13-8-6-7-9-13;1-18(2)27-12-11(8-25)26-16(13(12)28-18)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9;17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27;16-15-19-12(18-7-3-1-2-4-7)8-5-17-21(13(8)20-15)14-11(24)10(23)9(6-22)25-14;1-4-9-6(2)10(22-7(3)21)13(23-9)20-5-8-11(15)17-14(16)18-12(8)19-20;3*1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;6-3-2-1-8-11-4(2)10-5(7)9-3;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8;6-5-3-1-2-4-5;1-5(2,3)6-4;1-2/h10,13,15-17,20H,5-9,11-12H2,1-4H3,(H,25,26,27);7,9,11-13,16,25H,3-6,8H2,1-2H3,(H,21,22,23);5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27);5,7,9-11,14,22-24H,1-4,6H2,(H,18,19,20);4*5-6,9-10,13H,4H2,1-3H3;6,9-11H,5H2,1-4H3;1H,(H,8,9,10,11);3-4H2,1-2H3;5H,1-4,6H2;1-4H3;1-2H3/t15-,16-,17-,20-,35?;11-,12-,13-,16-;10-,11-,12-,15-;9-,10-,11-,14-;6-,9-,10-,13-;6-,9-,10-,13+;2*6-,9-,10-,13-;6-,9-,10-,11-;;;;;/m111111111...../s1
InChIKeyRFCFKEFCMBIAEP-TVNOXPSZSA-N
XLogP27.51
TPSA1057.76 Ų
H-Bond Donors14
H-Bond Acceptors82
Rotatable Bonds44
Heavy Atoms266
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5004103.11
LogP ≤ 527.51
H-Bond Donors ≤ 514
H-Bond Acceptors ≤ 1082

Analyze [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane with MolForge

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What is the IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane?
The IUPAC name of [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane (CID 160607705) is [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane.
What is the SMILES notation for [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane?
The canonical SMILES for [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane is CC.CC1(C)O[C@@H]2[C@H](O1)[C@@H](CO)O[C@H]2n1ncc2c(NC3CCCC3)nc(Cl)nc21.CCOP(C)(=O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@@H]2OC(C)(C)O[C@@H]21.CCOP(C)(=O)COS(=O)(=O)C(F)(F)F.CC[C@H]1O[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2cc3c(Cl)nc(Cl)nc3n2)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.CC[C@H]1O[C@H](n2ncc3c(Cl)nc(Cl)nc32)[C@H](OC(C)=O)[C@@H]1C.COC(C)(C)C.Clc1nc(Cl)c2cn[nH]c2n1.NC1CCCC1.O=P(O)(O)COC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.OC[C@H]1O[C@@H](n2ncc3c(NC4CCCC4)nc(Cl)nc32)[C@H](O)[C@@H]1O.
What is the InChIKey of [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane?
The InChIKey is RFCFKEFCMBIAEP-TVNOXPSZSA-N. The full InChI is InChI=1S/C22H33ClN5O6P.C18H24ClN5O4.C16H23ClN5O7P.C15H20ClN5O4.4C14H16Cl2N4O3.C11H18O5.C5H2Cl2N4.C5H10F3O5PS.C5H11N.C5H12O.C2H6/c1-5-31-35(4,29)12-30-11-15-16-17(34-22(2,3)33-16)20(32-15)28-19-14(10-24-28)18(26-21(23)27-19)25-13-8-6-7-9-13;1-18(2)27-12-11(8-25)26-16(13(12)28-18)24-15-10(7-20-24)14(22-17(19)23-15)21-9-5-3-4-6-9;17-16-20-13(19-8-3-1-2-4-8)9-5-18-22(14(9)21-16)15-12(24)11(23)10(29-15)6-28-7-30(25,26)27;16-15-19-12(18-7-3-1-2-4-7)8-5-17-21(13(8)20-15)14-11(24)10(23)9(6-22)25-14;1-4-9-6(2)10(22-7(3)21)13(23-9)20-5-8-11(15)17-14(16)18-12(8)19-20;3*1-4-9-6(2)10(22-7(3)21)13(23-9)20-12-8(5-17-20)11(15)18-14(16)19-12;1-5-9-6(2)10(14-7(3)12)11(16-9)15-8(4)13;6-3-2-1-8-11-4(2)10-5(7)9-3;1-3-12-14(2,9)4-13-15(10,11)5(6,7)8;6-5-3-1-2-4-5;1-5(2,3)6-4;1-2/h10,13,15-17,20H,5-9,11-12H2,1-4H3,(H,25,26,27);7,9,11-13,16,25H,3-6,8H2,1-2H3,(H,21,22,23);5,8,10-12,15,23-24H,1-4,6-7H2,(H,19,20,21)(H2,25,26,27);5,7,9-11,14,22-24H,1-4,6H2,(H,18,19,20);4*5-6,9-10,13H,4H2,1-3H3;6,9-11H,5H2,1-4H3;1H,(H,8,9,10,11);3-4H2,1-2H3;5H,1-4,6H2;1-4H3;1-2H3/t15-,16-,17-,20-,35?;11-,12-,13-,16-;10-,11-,12-,15-;9-,10-,11-,14-;6-,9-,10-,13-;6-,9-,10-,13+;2*6-,9-,10-,13-;6-,9-,10-,11-;;;;;/m111111111...../s1.
What are the key properties of [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane?
[(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane has a molecular weight of 4103.11 g/mol, XLogP of 27.51, 44 rotatable bonds, 14 hydrogen bond donors, and 82 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,4R,6R,6aR)-4-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methanol;1-[(3aR,4R,6R,6aR)-6-[[ethoxy(methyl)phosphoryl]methoxymethyl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-4-yl]-6-chloro-N-cyclopentylpyrazolo[3,4-d]pyrimidin-4-amine;[(2S,3R,4R,5R)-2-acetyloxy-5-ethyl-4-methyloxolan-3-yl] acetate;[(2R,3S,4R,5R)-5-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-3,4-dihydroxyoxolan-2-yl]methoxymethylphosphonic acid;(2R,3R,4S,5R)-2-[6-chloro-4-(cyclopentylamino)pyrazolo[3,4-d]pyrimidin-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol;cyclopentanamine;4,6-dichloro-1H-pyrazolo[5,4-d]pyrimidine;[(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[3,4-d]pyrimidin-2-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;[(2S,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate;bis([(2R,3R,4R,5R)-2-(4,6-dichloropyrazolo[5,4-d]pyrimidin-1-yl)-5-ethyl-4-methyloxolan-3-yl] acetate);ethane;[ethoxy(methyl)phosphoryl]methyl trifluoromethanesulfonate;2-methoxy-2-methylpropane is sourced from PubChem (CID 160607705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).