[(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

C30H39F3N8O5 — CID 66630866

IUPAC[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@@H](CO)Cc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C30H39F3N8O5/c1-4-22(43)36-20-13-21(25(24(20)44)46-28(45)30(31,32)33)41-16-34-23-26(35-18(15-42)12-17-8-6-5-7-9-17)37-29(38-27(23)41)40-11-10-19(14-40)39(2)3/h5-9,16,18-21,24-25,42,44H,4,10-15H2,1-3H3,(H,36,43)(H,35,37,38)/t18-,19-,20+,21-,24-,25+/m1/s1
InChIKeyBSHRGYNBWCWURW-DUTOMDFXSA-N
MW648.69 g/mol
LogP1.66
Rot. Bonds11

About [(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

[(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 (PubChem CID 66630866) has the molecular formula C30H39F3N8O5 and a molecular weight of 648.69 g/mol. Its IUPAC name is [(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.

Molecular Properties

Compound Name[(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
PubChem CID66630866
Molecular FormulaC30H39F3N8O5
Molecular Weight648.69 g/mol
Exact Mass648.30
IUPAC Name[(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
SMILESCCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@@H](CO)Cc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O
InChIInChI=1S/C30H39F3N8O5/c1-4-22(43)36-20-13-21(25(24(20)44)46-28(45)30(31,32)33)41-16-34-23-26(35-18(15-42)12-17-8-6-5-7-9-17)37-29(38-27(23)41)40-11-10-19(14-40)39(2)3/h5-9,16,18-21,24-25,42,44H,4,10-15H2,1-3H3,(H,36,43)(H,35,37,38)/t18-,19-,20+,21-,24-,25+/m1/s1
InChIKeyBSHRGYNBWCWURW-DUTOMDFXSA-N
XLogP1.66
TPSA157.97 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500648.69
LogP ≤ 51.66
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Analyze [(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(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?
The IUPAC name of [(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) is [(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.
What is the SMILES notation for [(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?
The canonical SMILES for [(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 is CCC(=O)N[C@H]1C[C@@H](n2cnc3c(N[C@@H](CO)Cc4ccccc4)nc(N4CC[C@@H](N(C)C)C4)nc32)[C@H](OC(=O)C(F)(F)F)[C@@H]1O.
What is the InChIKey of [(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?
The InChIKey is BSHRGYNBWCWURW-DUTOMDFXSA-N. The full InChI is InChI=1S/C30H39F3N8O5/c1-4-22(43)36-20-13-21(25(24(20)44)46-28(45)30(31,32)33)41-16-34-23-26(35-18(15-42)12-17-8-6-5-7-9-17)37-29(38-27(23)41)40-11-10-19(14-40)39(2)3/h5-9,16,18-21,24-25,42,44H,4,10-15H2,1-3H3,(H,36,43)(H,35,37,38)/t18-,19-,20+,21-,24-,25+/m1/s1.
What are the key properties of [(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?
[(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 has a molecular weight of 648.69 g/mol, XLogP of 1.66, 11 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for [(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 is sourced from PubChem (CID 66630866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).