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

C126H123N33O22 — CID 160818617

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

1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone (PubChem CID 160818617) has the molecular formula C126H123N33O22 and a molecular weight of 2451.58 g/mol. Its IUPAC name is 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone.

Molecular Properties

• Compound Name: 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
• PubChem CID: 160818617
• Molecular Formula: C126H123N33O22
• Molecular Weight: 2451.58 g/mol
• Exact Mass: 2449.95
• IUPAC Name: 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone
• SMILES: CNc1nc(C#CC2=CC=CC2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O.CNc1nc(C#Cc2cc3ccccc3o2)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#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#Cc2cnco2)nc2c1ncn2[C@@H]1C2C[C@@]2(C(C)=O)C(O)[C@H]1O
• InChI: InChI=1S/C24H21N5O4.2C21H21N5O4.C21H21N5O3.C20H21N7O3.C19H18N6O4/c1-12(30)24-10-15(24)19(20(31)21(24)32)29-11-26-18-22(25-2)27-17(28-23(18)29)8-7-14-9-13-5-3-4-6-16(13)33-14;2*1-10-4-5-12(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;1-11(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)19-5-11(19)14(15(27)16(19)28)25-7-22-13-17(20-2)23-12(24-18(13)25)4-3-10-6-21-8-29-10/h3-6,9,11,15,19-21,31-32H,10H2,1-2H3,(H,25,27,28);2*4-5,9,13,16-18,28-29H,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);6-8,11,14-16,27-28H,5H2,1-2H3,(H,20,23,24)/t15?,19-,20+,21?,24+;3*13?,16-,17+,18?,21+;12?,15-,16+,17?,20+;11?,14-,15+,16?,19+/m111111/s1
• InChIKey: SFFWFMJFRCZTOB-JQJNKKBOSA-N
• XLogP: 4.95
• TPSA: 762.23 Ų
• H-Bond Donors: 18
• H-Bond Acceptors: 55
• Rotatable Bonds: 18
• Heavy Atoms: 181
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2451.58
LogP ≤ 5	4.95
H-Bond Donors ≤ 5	18
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?

The IUPAC name of 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone (CID 160818617) is 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-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-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?

The canonical SMILES for 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-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#Cc2cc3ccccc3o2)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#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#Cc2cnco2)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-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?

The InChIKey is SFFWFMJFRCZTOB-JQJNKKBOSA-N. The full InChI is InChI=1S/C24H21N5O4.2C21H21N5O4.C21H21N5O3.C20H21N7O3.C19H18N6O4/c1-12(30)24-10-15(24)19(20(31)21(24)32)29-11-26-18-22(25-2)27-17(28-23(18)29)8-7-14-9-13-5-3-4-6-16(13)33-14;2*1-10-4-5-12(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;1-11(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)19-5-11(19)14(15(27)16(19)28)25-7-22-13-17(20-2)23-12(24-18(13)25)4-3-10-6-21-8-29-10/h3-6,9,11,15,19-21,31-32H,10H2,1-2H3,(H,25,27,28);2*4-5,9,13,16-18,28-29H,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);6-8,11,14-16,27-28H,5H2,1-2H3,(H,20,23,24)/t15?,19-,20+,21?,24+;3*13?,16-,17+,18?,21+;12?,15-,16+,17?,20+;11?,14-,15+,16?,19+/m111111/s1.

What are the key properties of 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone?

1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone has a molecular weight of 2451.58 g/mol, XLogP of 4.95, 18 rotatable bonds, 18 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(1S,3S,4R)-4-[2-[2-(1-benzofuran-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-1,3-dien-1-ylethynyl)-6-(methylamino)purin-9-yl]-2,3-dihydroxy-1-bicyclo[3.1.0]hexanyl]ethanone;bis(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-(1,3-oxazol-5-yl)ethynyl]purin-9-yl]-1-bicyclo[3.1.0]hexanyl]ethanone is sourced from PubChem (CID 160818617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).