ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate

C106H135F5N22O18 — CID 157460147

IUPACethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H34F5N5O5.C33H39N5O5.C22H36N6O4.C18H26N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24;1-8-10-11-12-28(21(30)32-22(5,6)7)20-25-18(24-15(3)4)17-19(26-20)27(14-23-17)13-16(29)31-9-2;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2/h11-14,17,19H,5-10,15-16H2,1-4H3;7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3;14-15H,8-13H2,1-7H3,(H,24,25,26);12H,3-11H2,1-2H3,(H,20,21,22,25)
InChIKeyBTVAVUUHTHJGCM-UHFFFAOYSA-N
MW2100.37 g/mol
LogP20.53
Rot. Bonds36

About ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate

ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate (PubChem CID 157460147) has the molecular formula C106H135F5N22O18 and a molecular weight of 2100.37 g/mol. Its IUPAC name is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate.

Molecular Properties

Compound Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
PubChem CID157460147
Molecular FormulaC106H135F5N22O18
Molecular Weight2100.37 g/mol
Exact Mass2099.02
IUPAC Nameethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate
SMILESCCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21
InChIInChI=1S/C33H34F5N5O5.C33H39N5O5.C22H36N6O4.C18H26N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24;1-8-10-11-12-28(21(30)32-22(5,6)7)20-25-18(24-15(3)4)17-19(26-20)27(14-23-17)13-16(29)31-9-2;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2/h11-14,17,19H,5-10,15-16H2,1-4H3;7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3;14-15H,8-13H2,1-7H3,(H,24,25,26);12H,3-11H2,1-2H3,(H,20,21,22,25)
InChIKeyBTVAVUUHTHJGCM-UHFFFAOYSA-N
XLogP20.53
TPSA440.28 Ų
H-Bond Donors2
H-Bond Acceptors36
Rotatable Bonds36
Heavy Atoms151
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002100.37
LogP ≤ 520.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1036

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}

Analyze ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate with MolForge

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Related Compounds

Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetate
CID 70651937
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate
CID 88875428
dipotassium;bis(6-[[4-(aminomethyl)phenyl]methoxy]-7H-purin-2-amine);N-[[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]methyl]heptanamide;bis(4-[4-[(2-amino-7H-purin-6-yl)oxymethyl]phenyl]-1,1,1-trifluorobutan-2-one);heptanoic acid;hydride;oxido formate
CID 160826468
2-[6-(Cyclohexylamino)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(cyclopentylamino)purin-9-yl]acetic acid;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid
CID 157058967
Ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetate;ethyl 2-[6-chloro-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
CID 157173258
Ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(prop-2-enylamino)purin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(2-methylpropylamino)purin-9-yl]acetate
CID 157244453
2-[2-[(4-Cyclohexylphenyl)methylamino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(2-methylpropylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-phenoxypurin-9-yl]acetic acid
CID 157308755
2-[6-[Benzyl(methyl)amino]-2-(pentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(3-nitrophenoxy)purin-9-yl]acetic acid;2-[6-morpholin-4-yl-2-(pentylamino)purin-9-yl]acetic acid
CID 157317871
2-[6-(Benzylamino)-2-(pentylamino)purin-9-yl]acetic acid;2-[6-(3-bromophenoxy)-2-[(4-cyclohexylphenyl)methylamino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methylamino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-morpholin-4-ylpurin-9-yl]acetic acid
CID 157320113
2-[6-[Benzyl(methyl)amino]-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(furan-2-ylmethylamino)purin-9-yl]acetic acid;2-[6-[ethyl(methyl)amino]-2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]purin-9-yl]acetic acid
CID 157323172
2-[2-[(4-Cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(cyclopentylamino)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(propylamino)purin-9-yl]acetic acid
CID 157333898
2-[6-(3-Bromophenoxy)-2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]purin-9-yl]acetic acid;2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-fluorophenoxy)purin-9-yl]acetic acid;ethyl 2-[6-(benzylamino)-2-[(4-cyclohexylbenzoyl)amino]purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(4-nitrophenoxy)purin-9-yl]acetate
CID 157353021

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The IUPAC name of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate (CID 157460147) is ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate.
What is the SMILES notation for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The canonical SMILES for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate is CCCCC(=O)Nc1nc(N2CCOCC2)c2ncn(CC(=O)OCC)c2n1.CCCCCN(C(=O)OC(C)(C)C)c1nc(NC(C)C)c2ncn(CC(=O)OCC)c2n1.CCOC(=O)Cn1cnc2c(Oc3c(F)c(F)c(F)c(F)c3F)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.CCOC(=O)Cn1cnc2c(Oc3ccccc3)nc(N(Cc3ccc(C4CCCCC4)cc3)C(=O)OC(C)(C)C)nc21.
What is the InChIKey of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
The InChIKey is BTVAVUUHTHJGCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H34F5N5O5.C33H39N5O5.C22H36N6O4.C18H26N6O4/c1-5-46-21(44)16-42-17-39-27-29(42)40-31(41-30(27)47-28-25(37)23(35)22(34)24(36)26(28)38)43(32(45)48-33(2,3)4)15-18-11-13-20(14-12-18)19-9-7-6-8-10-19;1-5-41-27(39)21-37-22-34-28-29(37)35-31(36-30(28)42-26-14-10-7-11-15-26)38(32(40)43-33(2,3)4)20-23-16-18-25(19-17-23)24-12-8-6-9-13-24;1-8-10-11-12-28(21(30)32-22(5,6)7)20-25-18(24-15(3)4)17-19(26-20)27(14-23-17)13-16(29)31-9-2;1-3-5-6-13(25)20-18-21-16(23-7-9-27-10-8-23)15-17(22-18)24(12-19-15)11-14(26)28-4-2/h11-14,17,19H,5-10,15-16H2,1-4H3;7,10-11,14-19,22,24H,5-6,8-9,12-13,20-21H2,1-4H3;14-15H,8-13H2,1-7H3,(H,24,25,26);12H,3-11H2,1-2H3,(H,20,21,22,25).
What are the key properties of ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate?
ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate has a molecular weight of 2100.37 g/mol, XLogP of 20.53, 36 rotatable bonds, 2 hydrogen bond donors, and 36 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-(2,3,4,5,6-pentafluorophenoxy)purin-9-yl]acetate;ethyl 2-[2-[(4-cyclohexylphenyl)methyl-[(2-methylpropan-2-yl)oxycarbonyl]amino]-6-phenoxypurin-9-yl]acetate;ethyl 2-[2-[(2-methylpropan-2-yl)oxycarbonyl-pentylamino]-6-(propan-2-ylamino)purin-9-yl]acetate;ethyl 2-[6-morpholin-4-yl-2-(pentanoylamino)purin-9-yl]acetate is sourced from PubChem (CID 157460147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).