[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

C24H26ClF3N6O5 — CID 87240109

IUPAC[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C24H26ClF3N6O5/c1-2-16(36)31-14-9-15(19(18(14)37)39-22(38)24(26,27)28)34-11-29-17-20(32-23(25)33-21(17)34)30-13(10-35)8-12-6-4-3-5-7-12/h3-7,11,13-15,18-19,35,37H,2,8-10H2,1H3,(H,31,36)(H,30,32,33)/t13-,14-,15+,18+,19-/m0/s1
InChIKeyYBNHDWHEGOAIPL-JCEKIRTPSA-N
MW570.96 g/mol
LogP2.17
Rot. Bonds9

About [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate

[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 87240109) has the molecular formula C24H26ClF3N6O5 and a molecular weight of 570.96 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID87240109
Molecular FormulaC24H26ClF3N6O5
Molecular Weight570.96 g/mol
Exact Mass570.16
IUPAC Name[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C24H26ClF3N6O5/c1-2-16(36)31-14-9-15(19(18(14)37)39-22(38)24(26,27)28)34-11-29-17-20(32-23(25)33-21(17)34)30-13(10-35)8-12-6-4-3-5-7-12/h3-7,11,13-15,18-19,35,37H,2,8-10H2,1H3,(H,31,36)(H,30,32,33)/t13-,14-,15+,18+,19-/m0/s1
InChIKeyYBNHDWHEGOAIPL-JCEKIRTPSA-N
XLogP2.17
TPSA151.49 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500570.96
LogP ≤ 52.17
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate with MolForge

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Related Compounds

[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2R)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630866
N-[4-[2-chloro-6-[(1-hydroxy-3-phenylpropan-2-yl)amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 90761245
N-[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]-2-hydroxyacetamide
CID 86632435
benzyl N-[(2S)-1-[[(1S,2R,3S,4R)-4-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]amino]-3-hydroxy-1-oxopropan-2-yl]carbamate
CID 87240157
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87082889
N-[(1S,2R,3S,4R)-4-[6-(benzhydrylamino)-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 11498202
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
9-[(1R,2S,3R,4S)-2,3-dihydroxy-4-[(2-hydroxyacetyl)amino]cyclopentyl]-N-ethyl-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purine-2-carboxamide
CID 59418823
N-[(1S,2R,3S,4R)-2,3-dihydroxy-4-[6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]-2-(2-piperidin-1-ylethylamino)purin-9-yl]cyclopentyl]propanamide
CID 68915834
[(1S,2R,3S,5R)-5-[6-amino-2-(2-phenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019371
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-4-methylsulfanylbutan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630801
[(1S,2R,5R)-5-[2-[(3R)-3-(dimethylamino)pyrrolidin-1-yl]-6-[[(2S)-1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66645918

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 87240109) is [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@H](CO)Cc4ccccc4)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is YBNHDWHEGOAIPL-JCEKIRTPSA-N. The full InChI is InChI=1S/C24H26ClF3N6O5/c1-2-16(36)31-14-9-15(19(18(14)37)39-22(38)24(26,27)28)34-11-29-17-20(32-23(25)33-21(17)34)30-13(10-35)8-12-6-4-3-5-7-12/h3-7,11,13-15,18-19,35,37H,2,8-10H2,1H3,(H,31,36)(H,30,32,33)/t13-,14-,15+,18+,19-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 570.96 g/mol, XLogP of 2.17, 9 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-[2-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87240109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).