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

C86H86FN27O16S3 — CID 130246561

IUPAC4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESCO[C@H]1C(n2ccc(Nc3nc(NCc4nc5ccccc5s4)c4ncn([C@@H]5CCC(c6ccc7sc(CNc8nc(Nc9ccn(C%10O[C@H](CO)[C@@H](O)[C@H]%10C)c(=O)n9)nc9c8ncn9[C@@H]8CCC(c9ccc%10sc(CNc%11nc(Nc%12ccn(C%13O[C@H](CO)[C@@H](O)[C@H]%13F)c(=O)n%12)nc%12c%11ncn%12[C@@H]%11CCCCC%11=O)nc%10c9)CC8=O)nc7c6)CC5=O)c4n3)nc2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C86H86FN27O16S3/c1-38-68(121)52(32-115)128-78(38)109-22-19-58(100-84(109)124)97-82-105-74(90-31-63-96-45-26-40(14-18-57(45)133-63)41-11-15-47(50(119)27-41)113-36-92-66-73(88-29-61-94-43-7-3-6-10-55(43)131-61)104-83(108-76(66)113)99-60-21-24-111(86(126)102-60)80-71(127-2)70(123)54(34-117)130-80)67-77(107-82)114(37-93-67)48-16-12-42(28-51(48)120)39-13-17-56-44(25-39)95-62(132-56)30-89-72-65-75(112(35-91-65)46-8-4-5-9-49(46)118)106-81(103-72)98-59-20-23-110(85(125)101-59)79-64(87)69(122)53(33-116)129-79/h3,6-7,10,13-14,17-26,35-38,41-42,46-48,52-54,64,68-71,78-80,115-117,121-123H,4-5,8-9,11-12,15-16,27-34H2,1-2H3,(H2,88,99,102,104,108,126)(H2,89,98,101,103,106,125)(H2,90,97,100,105,107,124)/t38-,41?,42?,46-,47-,48-,52-,53-,54-,64-,68+,69-,70-,71-,78?,79?,80?/m1/s1
InChIKeyQMYGSOIINCVRCA-HHMAEDJESA-N
MW1869.01 g/mol
LogP7.25
Rot. Bonds27

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

4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (PubChem CID 130246561) has the molecular formula C86H86FN27O16S3 and a molecular weight of 1869.01 g/mol. Its IUPAC name is 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one.

Molecular Properties

Compound Name4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
PubChem CID130246561
Molecular FormulaC86H86FN27O16S3
Molecular Weight1869.01 g/mol
Exact Mass1867.59
IUPAC Name4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one
SMILESCO[C@H]1C(n2ccc(Nc3nc(NCc4nc5ccccc5s4)c4ncn([C@@H]5CCC(c6ccc7sc(CNc8nc(Nc9ccn(C%10O[C@H](CO)[C@@H](O)[C@H]%10C)c(=O)n9)nc9c8ncn9[C@@H]8CCC(c9ccc%10sc(CNc%11nc(Nc%12ccn(C%13O[C@H](CO)[C@@H](O)[C@H]%13F)c(=O)n%12)nc%12c%11ncn%12[C@@H]%11CCCCC%11=O)nc%10c9)CC8=O)nc7c6)CC5=O)c4n3)nc2=O)O[C@H](CO)[C@H]1O
InChIInChI=1S/C86H86FN27O16S3/c1-38-68(121)52(32-115)128-78(38)109-22-19-58(100-84(109)124)97-82-105-74(90-31-63-96-45-26-40(14-18-57(45)133-63)41-11-15-47(50(119)27-41)113-36-92-66-73(88-29-61-94-43-7-3-6-10-55(43)131-61)104-83(108-76(66)113)99-60-21-24-111(86(126)102-60)80-71(127-2)70(123)54(34-117)130-80)67-77(107-82)114(37-93-67)48-16-12-42(28-51(48)120)39-13-17-56-44(25-39)95-62(132-56)30-89-72-65-75(112(35-91-65)46-8-4-5-9-49(46)118)106-81(103-72)98-59-20-23-110(85(125)101-59)79-64(87)69(122)53(33-116)129-79/h3,6-7,10,13-14,17-26,35-38,41-42,46-48,52-54,64,68-71,78-80,115-117,121-123H,4-5,8-9,11-12,15-16,27-34H2,1-2H3,(H2,88,99,102,104,108,126)(H2,89,98,101,103,106,125)(H2,90,97,100,105,107,124)/t38-,41?,42?,46-,47-,48-,52-,53-,54-,64-,68+,69-,70-,71-,78?,79?,80?/m1/s1
InChIKeyQMYGSOIINCVRCA-HHMAEDJESA-N
XLogP7.25
TPSA555.83 Ų
H-Bond Donors12
H-Bond Acceptors46
Rotatable Bonds27
Heavy Atoms133
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001869.01
LogP ≤ 57.25
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1046

Analyze 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The IUPAC name of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one (CID 130246561) is 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-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,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The canonical SMILES for 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is CO[C@H]1C(n2ccc(Nc3nc(NCc4nc5ccccc5s4)c4ncn([C@@H]5CCC(c6ccc7sc(CNc8nc(Nc9ccn(C%10O[C@H](CO)[C@@H](O)[C@H]%10C)c(=O)n9)nc9c8ncn9[C@@H]8CCC(c9ccc%10sc(CNc%11nc(Nc%12ccn(C%13O[C@H](CO)[C@@H](O)[C@H]%13F)c(=O)n%12)nc%12c%11ncn%12[C@@H]%11CCCCC%11=O)nc%10c9)CC8=O)nc7c6)CC5=O)c4n3)nc2=O)O[C@H](CO)[C@H]1O.
What is the InChIKey of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
The InChIKey is QMYGSOIINCVRCA-HHMAEDJESA-N. The full InChI is InChI=1S/C86H86FN27O16S3/c1-38-68(121)52(32-115)128-78(38)109-22-19-58(100-84(109)124)97-82-105-74(90-31-63-96-45-26-40(14-18-57(45)133-63)41-11-15-47(50(119)27-41)113-36-92-66-73(88-29-61-94-43-7-3-6-10-55(43)131-61)104-83(108-76(66)113)99-60-21-24-111(86(126)102-60)80-71(127-2)70(123)54(34-117)130-80)67-77(107-82)114(37-93-67)48-16-12-42(28-51(48)120)39-13-17-56-44(25-39)95-62(132-56)30-89-72-65-75(112(35-91-65)46-8-4-5-9-49(46)118)106-81(103-72)98-59-20-23-110(85(125)101-59)79-64(87)69(122)53(33-116)129-79/h3,6-7,10,13-14,17-26,35-38,41-42,46-48,52-54,64,68-71,78-80,115-117,121-123H,4-5,8-9,11-12,15-16,27-34H2,1-2H3,(H2,88,99,102,104,108,126)(H2,89,98,101,103,106,125)(H2,90,97,100,105,107,124)/t38-,41?,42?,46-,47-,48-,52-,53-,54-,64-,68+,69-,70-,71-,78?,79?,80?/m1/s1.
What are the key properties of 4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one?
4-[[6-[[5-[(4R)-4-[6-(1,3-benzothiazol-2-ylmethylamino)-2-[[1-[(3R,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one has a molecular weight of 1869.01 g/mol, XLogP of 7.25, 27 rotatable bonds, 12 hydrogen bond donors, and 46 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,4R,5R)-4-hydroxy-5-(hydroxymethyl)-3-methoxyoxolan-2-yl]-2-oxopyrimidin-4-yl]amino]purin-9-yl]-3-oxocyclohexyl]-1,3-benzothiazol-2-yl]methylamino]-9-[(1R)-4-[2-[[[2-[[1-[(3R,4R,5R)-3-fluoro-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-2-oxopyrimidin-4-yl]amino]-9-[(1R)-2-oxocyclohexyl]purin-6-yl]amino]methyl]-1,3-benzothiazol-5-yl]-2-oxocyclohexyl]purin-2-yl]amino]-1-[(3R,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]pyrimidin-2-one is sourced from PubChem (CID 130246561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).