1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

C124H123N33O21 — CID 165071690

IUPAC1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCNc1nc(C#CC2=CCC=C2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cc(C)c(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cnn(C)c2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ncco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C22H23N5O4.C22H21N5O3.C21H21N5O3.C20H21N7O3.C20H19N5O4.C19H18N6O4/c1-10-7-13(31-11(10)2)5-6-15-25-20(23-4)16-21(26-15)27(9-24-16)17-14-8-22(14,12(3)28)19(30)18(17)29;1-12(28)22-10-14(22)17(18(29)19(22)30)27-11-24-16-20(23-2)25-15(26-21(16)27)9-8-13-6-4-3-5-7-13;1-11(27)21-9-13(21)16(17(28)18(21)29)26-10-23-15-19(22-2)24-14(25-20(15)26)8-7-12-5-3-4-6-12;1-10(28)20-6-12(20)15(16(29)17(20)30)27-9-22-14-18(21-2)24-13(25-19(14)27)5-4-11-7-23-26(3)8-11;1-10(26)20-8-12(20)15(16(27)17(20)28)25-9-22-14-18(21-2)23-13(24-19(14)25)6-5-11-4-3-7-29-11;1-9(26)19-7-10(19)14(15(27)16(19)28)25-8-22-13-17(20-2)23-11(24-18(13)25)3-4-12-21-5-6-29-12/h7,9,14,17-19,29-30H,8H2,1-4H3,(H,23,25,26);3-7,11,14,17-19,29-30H,10H2,1-2H3,(H,23,25,26);3,5-6,10,13,16-18,28-29H,4,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);3-4,7,9,12,15-17,27-28H,8H2,1-2H3,(H,21,23,24);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t2*14?,17-,18+,19?,22+;13?,16-,17+,18?,21+;2*12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m111111/s1
InChIKeySWJJDRPCWKWMLI-VEUABQLZSA-N
MW2411.56 g/mol
LogP4.20
Rot. Bonds18

About 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 165071690) has the molecular formula C124H123N33O21 and a molecular weight of 2411.56 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
PubChem CID165071690
Molecular FormulaC124H123N33O21
Molecular Weight2411.56 g/mol
Exact Mass2409.96
IUPAC Name1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCNc1nc(C#CC2=CCC=C2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cc(C)c(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cnn(C)c2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ncco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C22H23N5O4.C22H21N5O3.C21H21N5O3.C20H21N7O3.C20H19N5O4.C19H18N6O4/c1-10-7-13(31-11(10)2)5-6-15-25-20(23-4)16-21(26-15)27(9-24-16)17-14-8-22(14,12(3)28)19(30)18(17)29;1-12(28)22-10-14(22)17(18(29)19(22)30)27-11-24-16-20(23-2)25-15(26-21(16)27)9-8-13-6-4-3-5-7-13;1-11(27)21-9-13(21)16(17(28)18(21)29)26-10-23-15-19(22-2)24-14(25-20(15)26)8-7-12-5-3-4-6-12;1-10(28)20-6-12(20)15(16(29)17(20)30)27-9-22-14-18(21-2)24-13(25-19(14)27)5-4-11-7-23-26(3)8-11;1-10(26)20-8-12(20)15(16(27)17(20)28)25-9-22-14-18(21-2)23-13(24-19(14)25)6-5-11-4-3-7-29-11;1-9(26)19-7-10(19)14(15(27)16(19)28)25-8-22-13-17(20-2)23-11(24-18(13)25)3-4-12-21-5-6-29-12/h7,9,14,17-19,29-30H,8H2,1-4H3,(H,23,25,26);3-7,11,14,17-19,29-30H,10H2,1-2H3,(H,23,25,26);3,5-6,10,13,16-18,28-29H,4,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);3-4,7,9,12,15-17,27-28H,8H2,1-2H3,(H,21,23,24);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t2*14?,17-,18+,19?,22+;13?,16-,17+,18?,21+;2*12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m111111/s1
InChIKeySWJJDRPCWKWMLI-VEUABQLZSA-N
XLogP4.20
TPSA749.09 Ų
H-Bond Donors18
H-Bond Acceptors54
Rotatable Bonds18
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002411.56
LogP ≤ 54.20
H-Bond Donors ≤ 518
H-Bond Acceptors ≤ 1054

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The IUPAC name of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone (CID 165071690) is 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is CNc1nc(C#CC2=CCC=C2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cc(C)c(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccccc2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cnn(C)c2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ncco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.
What is the InChIKey of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
The InChIKey is SWJJDRPCWKWMLI-VEUABQLZSA-N. The full InChI is InChI=1S/C22H23N5O4.C22H21N5O3.C21H21N5O3.C20H21N7O3.C20H19N5O4.C19H18N6O4/c1-10-7-13(31-11(10)2)5-6-15-25-20(23-4)16-21(26-15)27(9-24-16)17-14-8-22(14,12(3)28)19(30)18(17)29;1-12(28)22-10-14(22)17(18(29)19(22)30)27-11-24-16-20(23-2)25-15(26-21(16)27)9-8-13-6-4-3-5-7-13;1-11(27)21-9-13(21)16(17(28)18(21)29)26-10-23-15-19(22-2)24-14(25-20(15)26)8-7-12-5-3-4-6-12;1-10(28)20-6-12(20)15(16(29)17(20)30)27-9-22-14-18(21-2)24-13(25-19(14)27)5-4-11-7-23-26(3)8-11;1-10(26)20-8-12(20)15(16(27)17(20)28)25-9-22-14-18(21-2)23-13(24-19(14)25)6-5-11-4-3-7-29-11;1-9(26)19-7-10(19)14(15(27)16(19)28)25-8-22-13-17(20-2)23-11(24-18(13)25)3-4-12-21-5-6-29-12/h7,9,14,17-19,29-30H,8H2,1-4H3,(H,23,25,26);3-7,11,14,17-19,29-30H,10H2,1-2H3,(H,23,25,26);3,5-6,10,13,16-18,28-29H,4,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);3-4,7,9,12,15-17,27-28H,8H2,1-2H3,(H,21,23,24);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t2*14?,17-,18+,19?,22+;13?,16-,17+,18?,21+;2*12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m111111/s1.
What are the key properties of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone?
1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 2411.56 g/mol, XLogP of 4.20, 18 rotatable bonds, 18 hydrogen bond donors, and 54 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,4-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1-methylpyrazol-4-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-[2-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-2,3-dihydroxy-4-[6-(methylamino)-2-(2-phenylethynyl)purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(4,5-dimethylfuran-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;1-[(1S,3S,4R)-4-[2-[2-(furan-2-yl)ethynyl]-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 165071690), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).