4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

C₅₆H₅₆N₁₈O₁₁S₂ — CID 130246956

About 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one

4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (PubChem CID 130246956) has the molecular formula C₅₆H₅₆N₁₈O₁₁S₂ and a molecular weight of 1221.31 g/mol. Its IUPAC name is 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

Molecular Properties

• Compound Name: 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• PubChem CID: 130246956
• Molecular Formula: C₅₆H₅₆N₁₈O₁₁S₂
• Molecular Weight: 1221.31 g/mol
• Exact Mass: 1220.38
• IUPAC Name: 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one
• SMILES: O=C1CCCC[C@H]1n1cnc2c(NCc3nc4cc(C5CC[C@@H](n6cnc7c(NCc8nc9ccccc9s8)nc(Nc8ccn(C9O[C@H](CO)[C@@H](O)[C@H]9O)c(=O)n8)nc76)C(=O)C5)ccc4s3)nc(Nc3ccn(C4C[C@H](O)[C@@H](CO)O4)c(=O)n3)nc21
• InChI: InChI=1S/C56H56N18O11S2/c75-22-35-34(79)19-43(84-35)71-15-13-39(65-55(71)82)63-53-67-48(44-50(69-53)73(24-59-44)30-6-2-3-7-32(30)77)58-21-42-62-29-17-26(10-12-38(29)87-42)27-9-11-31(33(78)18-27)74-25-60-45-49(57-20-41-61-28-5-1-4-8-37(28)86-41)68-54(70-51(45)74)64-40-14-16-72(56(83)66-40)52-47(81)46(80)36(23-76)85-52/h1,4-5,8,10,12-17,24-25,27,30-31,34-36,43,46-47,52,75-76,79-81H,2-3,6-7,9,11,18-23H2,(H2,57,64,66,68,70,83)(H2,58,63,65,67,69,82)/t27?,30-,31-,34+,35-,36-,43?,46-,47-,52?/m1/s1
• InChIKey: QFMNYCMPFHEZFI-BIVPIYGISA-N
• XLogP: 4.02
• TPSA: 384.63 Ų
• H-Bond Donors: 9
• H-Bond Acceptors: 31
• Rotatable Bonds: 17
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1221.31
LogP ≤ 5	4.02
H-Bond Donors ≤ 5	9
H-Bond Acceptors ≤ 10	31

Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The IUPAC name of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one (CID 130246956) is 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one.

What is the SMILES notation for 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The canonical SMILES for 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is O=C1CCCC[C@H]1n1cnc2c(NCc3nc4cc(C5CC[C@@H](n6cnc7c(NCc8nc9ccccc9s8)nc(Nc8ccn(C9O[C@H](CO)[C@@H](O)[C@H]9O)c(=O)n8)nc76)C(=O)C5)ccc4s3)nc(Nc3ccn(C4C[C@H](O)[C@@H](CO)O4)c(=O)n3)nc21.

What is the InChIKey of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

The InChIKey is QFMNYCMPFHEZFI-BIVPIYGISA-N. The full InChI is InChI=1S/C56H56N18O11S2/c75-22-35-34(79)19-43(84-35)71-15-13-39(65-55(71)82)63-53-67-48(44-50(69-53)73(24-59-44)30-6-2-3-7-32(30)77)58-21-42-62-29-17-26(10-12-38(29)87-42)27-9-11-31(33(78)18-27)74-25-60-45-49(57-20-41-61-28-5-1-4-8-37(28)86-41)68-54(70-51(45)74)64-40-14-16-72(56(83)66-40)52-47(81)46(80)36(23-76)85-52/h1,4-5,8,10,12-17,24-25,27,30-31,34-36,43,46-47,52,75-76,79-81H,2-3,6-7,9,11,18-23H2,(H2,57,64,66,68,70,83)(H2,58,63,65,67,69,82)/t27?,30-,31-,34+,35-,36-,43?,46-,47-,52?/m1/s1.

What are the key properties of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one?

4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one has a molecular weight of 1221.31 g/mol, XLogP of 4.02, 17 rotatable bonds, 9 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-2-oxocyclohexyl]purin-2-yl]amino]-1-[(4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 130246956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 130246956 — identifiers, structure, computed properties (public domain)

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