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

C15H16ClF3N6O4 — CID 87082889

IUPAC[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C15H16ClF3N6O4/c1-2-7(26)22-5-3-6(10(9(5)27)29-13(28)15(17,18)19)25-4-21-8-11(20)23-14(16)24-12(8)25/h4-6,9-10,27H,2-3H2,1H3,(H,22,26)(H2,20,23,24)/t5-,6+,9+,10-/m0/s1
InChIKeyCDJACMFWKPECPE-ZRVLKLQWSA-N
MW436.78 g/mol
LogP0.74
Rot. Bonds4

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

[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (PubChem CID 87082889) has the molecular formula C15H16ClF3N6O4 and a molecular weight of 436.78 g/mol. Its IUPAC name is [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
PubChem CID87082889
Molecular FormulaC15H16ClF3N6O4
Molecular Weight436.78 g/mol
Exact Mass436.09
IUPAC Name[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C15H16ClF3N6O4/c1-2-7(26)22-5-3-6(10(9(5)27)29-13(28)15(17,18)19)25-4-21-8-11(20)23-14(16)24-12(8)25/h4-6,9-10,27H,2-3H2,1H3,(H,22,26)(H2,20,23,24)/t5-,6+,9+,10-/m0/s1
InChIKeyCDJACMFWKPECPE-ZRVLKLQWSA-N
XLogP0.74
TPSA145.25 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.78
LogP ≤ 50.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Launch Full Analysis

Related Compounds

[3-amino-5-(6-amino-2-chloropurin-9-yl)-2-hydroxycyclopentyl] 2,2,2-trifluoroacetate
CID 87795800
[(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-chloro-6-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 87240109
N-[(1S,2R,3S,4R)-4-(2,6-dichloropurin-9-yl)-2,3-dihydroxycyclopentyl]propanamide
CID 86622629
N-[(1S,2R,3S)-4-[2-chloro-6-(pentan-3-ylamino)purin-9-yl]-2,3-dihydroxycyclopentyl]propanamide
CID 24771086
[(1S,2R,3S,5R)-5-[2-(cyclopentylamino)-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 69092206
[(1S,2R,3S,5R)-5-[2-[(3R)-3-aminopyrrolidin-1-yl]-6-[2,2-bis(4-hydroxyphenyl)ethylamino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 68917049
[(1S,2R,3S,5R)-5-[2-[(3R)-3-(dimethylcarbamoylamino)pyrrolidin-1-yl]-6-(2,2-diphenylethylamino)purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630858
[(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,3S,5R)-5-[6-(2,2-diphenylethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66630462
[(1S,3S,5R)-5-[2-[3-(dimethylamino)pyrrolidin-1-yl]-6-[(1-pyridin-2-ylpiperidin-4-yl)amino]purin-9-yl]-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 66631280
[(1S,2R,3S,5R)-2-hydroxy-5-[6-(naphthalen-1-ylmethylamino)-2-[(3R)-3-[[(3R)-pyrrolidin-3-yl]carbamoylamino]pyrrolidin-1-yl]purin-9-yl]-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate
CID 67019364

Frequently Asked Questions

What is the IUPAC name of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The IUPAC name of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate (CID 87082889) is [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N)nc(Cl)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
The InChIKey is CDJACMFWKPECPE-ZRVLKLQWSA-N. The full InChI is InChI=1S/C15H16ClF3N6O4/c1-2-7(26)22-5-3-6(10(9(5)27)29-13(28)15(17,18)19)25-4-21-8-11(20)23-14(16)24-12(8)25/h4-6,9-10,27H,2-3H2,1H3,(H,22,26)(H2,20,23,24)/t5-,6+,9+,10-/m0/s1.
What are the key properties of [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate?
[(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate has a molecular weight of 436.78 g/mol, XLogP of 0.74, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(1S,2R,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-2-hydroxy-3-(propanoylamino)cyclopentyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87082889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).