[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate

C26H36N6O6 — CID 167258831

IUPAC[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate
SMILESCCC(=O)Nc1nc(NC)c2ncn(C3=C(C)[C@H](OC(=O)CC)C(COC(=O)CC4CCCCC4)O3)c2n1
InChIInChI=1S/C26H36N6O6/c1-5-18(33)29-26-30-23(27-4)21-24(31-26)32(14-28-21)25-15(3)22(38-19(34)6-2)17(37-25)13-36-20(35)12-16-10-8-7-9-11-16/h14,16-17,22H,5-13H2,1-4H3,(H2,27,29,30,31,33)/t17?,22-/m0/s1
InChIKeyNQPLIYDFEVDKBT-UGNFMNBCSA-N
MW528.61 g/mol
LogP3.64
Rot. Bonds10

About [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate

[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate (PubChem CID 167258831) has the molecular formula C26H36N6O6 and a molecular weight of 528.61 g/mol. Its IUPAC name is [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate.

Molecular Properties

Compound Name[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate
PubChem CID167258831
Molecular FormulaC26H36N6O6
Molecular Weight528.61 g/mol
Exact Mass528.27
IUPAC Name[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate
SMILESCCC(=O)Nc1nc(NC)c2ncn(C3=C(C)[C@H](OC(=O)CC)C(COC(=O)CC4CCCCC4)O3)c2n1
InChIInChI=1S/C26H36N6O6/c1-5-18(33)29-26-30-23(27-4)21-24(31-26)32(14-28-21)25-15(3)22(38-19(34)6-2)17(37-25)13-36-20(35)12-16-10-8-7-9-11-16/h14,16-17,22H,5-13H2,1-4H3,(H2,27,29,30,31,33)/t17?,22-/m0/s1
InChIKeyNQPLIYDFEVDKBT-UGNFMNBCSA-N
XLogP3.64
TPSA146.56 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.61
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Related Compounds

[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-3-propanoyloxyoxolan-2-yl]methyl 3-methylbutanoate
CID 166531487
[5-[6-oxo-2-(propanoylamino)-1H-purin-9-yl]-3,4-di(propanoyloxy)oxolan-2-yl]methyl propanoate
CID 135503475
[(2R,3S,4R,5R)-5-cyano-2-[(2-cyclohexylacetyl)oxymethyl]-4-hydroxy-5-(4-methylpyrrolo[2,1-f][1,2,4]triazin-7-yl)oxolan-3-yl] propanoate
CID 170258311
[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 166531437
[(2R,3R,4R,5R)-4-fluoro-4-methyl-5-[6-(methylamino)-2-(2-methylpropanoylamino)purin-9-yl]-3-(2-methylpropanoyloxy)oxolan-2-yl]methyl 2-methylpropanoate
CID 166531280
2-cyclopentyl-N-(4-methylpyrimidin-2-yl)acetamide
CID 167838726
[(2R,3R,4R,5R)-5-[2-amino-6-(methylamino)purin-9-yl]-4-fluoro-4-methyl-2-(propanoyloxymethyl)oxolan-3-yl] 3-methylbutanoate
CID 166531568
[(2R,3R,4R,5R)-4-fluoro-3-hydroxy-4-methyl-5-[6-(methylamino)-2-(3-methylbutanoylamino)purin-9-yl]oxolan-2-yl]methyl 2-phenylacetate
CID 167334580
ethyl 2-[[2-(2-cyclohexylacetyl)oxyacetyl]amino]benzoate
CID 24686043
[2-[2,6-di(propan-2-yl)anilino]-2-oxoethyl] 2-cyclohexylacetate
CID 42968314
1-[4-[(cyclohexylmethylamino)methyl]-3-(trifluoromethyl)phenyl]-3-[4-[6-(methylamino)purin-9-yl]phenyl]urea
CID 69317802
ethyl 3-[4-[[2-[(4-aminocyclohexyl)amino]-9-cyclopentylpurin-6-yl]amino]piperidin-1-yl]-3-oxopropanoate
CID 10121127

Frequently Asked Questions

What is the IUPAC name of [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate?
The IUPAC name of [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate (CID 167258831) is [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate.
What is the SMILES notation for [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate?
The canonical SMILES for [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate is CCC(=O)Nc1nc(NC)c2ncn(C3=C(C)[C@H](OC(=O)CC)C(COC(=O)CC4CCCCC4)O3)c2n1.
What is the InChIKey of [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate?
The InChIKey is NQPLIYDFEVDKBT-UGNFMNBCSA-N. The full InChI is InChI=1S/C26H36N6O6/c1-5-18(33)29-26-30-23(27-4)21-24(31-26)32(14-28-21)25-15(3)22(38-19(34)6-2)17(37-25)13-36-20(35)12-16-10-8-7-9-11-16/h14,16-17,22H,5-13H2,1-4H3,(H2,27,29,30,31,33)/t17?,22-/m0/s1.
What are the key properties of [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate?
[(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate has a molecular weight of 528.61 g/mol, XLogP of 3.64, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for [(3S)-2-[(2-cyclohexylacetyl)oxymethyl]-4-methyl-5-[6-(methylamino)-2-(propanoylamino)purin-9-yl]-2,3-dihydrofuran-3-yl] propanoate is sourced from PubChem (CID 167258831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).