1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone

C102H102N28O17S — CID 164956343

IUPAC1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCNc1nc(C#CC2=CC=CC2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccc(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cncn2C)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.CNc1nc(C#Cc2sccc2C)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H21N5O4.C21H21N5O3S.C21H21N5O3.C20H21N7O3.C19H18N6O4/c1-10-4-5-12(30-10)6-7-14-24-19(22-3)15-20(25-14)26(9-23-15)16-13-8-21(13,11(2)27)18(29)17(16)28;1-10-6-7-30-13(10)4-5-14-24-19(22-3)15-20(25-14)26(9-23-15)16-12-8-21(12,11(2)27)18(29)17(16)28;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)27-9-23-14-18(21-2)24-13(25-19(14)27)5-4-11-7-22-8-26(11)3;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/h4-5,9,13,16-18,28-29H,8H2,1-3H3,(H,22,24,25);6-7,9,12,16-18,28-29H,8H2,1-3H3,(H,22,24,25);3-5,10,13,16-18,28-29H,6,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t13?,16-,17+,18?,21+;12?,16-,17+,18?,21+;13?,16-,17+,18?,21+;12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m11111/s1
InChIKeyBFLGUZQCDNHFNT-DMDKKQOUSA-N
MW2024.18 g/mol
LogP3.53
Rot. Bonds15

About 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone

1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 164956343) has the molecular formula C102H102N28O17S and a molecular weight of 2024.18 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

Compound Name1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
PubChem CID164956343
Molecular FormulaC102H102N28O17S
Molecular Weight2024.18 g/mol
Exact Mass2022.77
IUPAC Name1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
SMILESCNc1nc(C#CC2=CC=CC2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccc(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cncn2C)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.CNc1nc(C#Cc2sccc2C)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
InChIInChI=1S/C21H21N5O4.C21H21N5O3S.C21H21N5O3.C20H21N7O3.C19H18N6O4/c1-10-4-5-12(30-10)6-7-14-24-19(22-3)15-20(25-14)26(9-23-15)16-13-8-21(13,11(2)27)18(29)17(16)28;1-10-6-7-30-13(10)4-5-14-24-19(22-3)15-20(25-14)26(9-23-15)16-12-8-21(12,11(2)27)18(29)17(16)28;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)27-9-23-14-18(21-2)24-13(25-19(14)27)5-4-11-7-22-8-26(11)3;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/h4-5,9,13,16-18,28-29H,8H2,1-3H3,(H,22,24,25);6-7,9,12,16-18,28-29H,8H2,1-3H3,(H,22,24,25);3-5,10,13,16-18,28-29H,6,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t13?,16-,17+,18?,21+;12?,16-,17+,18?,21+;13?,16-,17+,18?,21+;12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m11111/s1
InChIKeyBFLGUZQCDNHFNT-DMDKKQOUSA-N
XLogP3.53
TPSA622.79 Ų
H-Bond Donors15
H-Bond Acceptors46
Rotatable Bonds15
Heavy Atoms148
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002024.18
LogP ≤ 53.53
H-Bond Donors ≤ 515
H-Bond Acceptors ≤ 1046

Computed Properties (RDKit)

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

Analyze 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-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-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?
The IUPAC name of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone (CID 164956343) is 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone.
What is the SMILES notation for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?
The canonical SMILES for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone is CNc1nc(C#CC2=CC=CC2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2ccc(C)o2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cncn2C)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.CNc1nc(C#Cc2sccc2C)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-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?
The InChIKey is BFLGUZQCDNHFNT-DMDKKQOUSA-N. The full InChI is InChI=1S/C21H21N5O4.C21H21N5O3S.C21H21N5O3.C20H21N7O3.C19H18N6O4/c1-10-4-5-12(30-10)6-7-14-24-19(22-3)15-20(25-14)26(9-23-15)16-13-8-21(13,11(2)27)18(29)17(16)28;1-10-6-7-30-13(10)4-5-14-24-19(22-3)15-20(25-14)26(9-23-15)16-12-8-21(12,11(2)27)18(29)17(16)28;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)27-9-23-14-18(21-2)24-13(25-19(14)27)5-4-11-7-22-8-26(11)3;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/h4-5,9,13,16-18,28-29H,8H2,1-3H3,(H,22,24,25);6-7,9,12,16-18,28-29H,8H2,1-3H3,(H,22,24,25);3-5,10,13,16-18,28-29H,6,9H2,1-2H3,(H,22,24,25);7-9,12,15-17,29-30H,6H2,1-3H3,(H,21,24,25);5-6,8,10,14-16,27-28H,7H2,1-2H3,(H,20,23,24)/t13?,16-,17+,18?,21+;12?,16-,17+,18?,21+;13?,16-,17+,18?,21+;12?,15-,16+,17?,20+;10?,14-,15+,16?,19+/m11111/s1.
What are the key properties of 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?
1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 2024.18 g/mol, XLogP of 3.53, 15 rotatable bonds, 15 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,3S,4R)-4-[2-(2-cyclopenta-1,3-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-(5-methylfuran-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-(3-methylimidazol-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-(3-methylthiophen-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-(1,3-oxazol-2-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 164956343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).