[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate

C22H26N6O5 — CID 166531437

IUPAC[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCNc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C22H26N6O5/c1-12-18(31)15(10-32-13(2)29)33-21(12)28-11-24-17-19(23-3)26-22(27-20(17)28)25-16(30)9-14-7-5-4-6-8-14/h4-8,11-12,15,18,21,31H,9-10H2,1-3H3,(H2,23,25,26,27,30)/t12-,15+,18-,21+/m0/s1
InChIKeyGBOIMVSHYARJBU-BGJSMJEVSA-N
MW454.49 g/mol
LogP1.51
Rot. Bonds7

About [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate

[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate (PubChem CID 166531437) has the molecular formula C22H26N6O5 and a molecular weight of 454.49 g/mol. Its IUPAC name is [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate.

Molecular Properties

Compound Name[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate
PubChem CID166531437
Molecular FormulaC22H26N6O5
Molecular Weight454.49 g/mol
Exact Mass454.20
IUPAC Name[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate
SMILESCNc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H]1C
InChIInChI=1S/C22H26N6O5/c1-12-18(31)15(10-32-13(2)29)33-21(12)28-11-24-17-19(23-3)26-22(27-20(17)28)25-16(30)9-14-7-5-4-6-8-14/h4-8,11-12,15,18,21,31H,9-10H2,1-3H3,(H2,23,25,26,27,30)/t12-,15+,18-,21+/m0/s1
InChIKeyGBOIMVSHYARJBU-BGJSMJEVSA-N
XLogP1.51
TPSA140.49 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 51.51
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

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Related Compounds

[(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
[(2R,3S,4R,5R)-5-(6-acetamidopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 23278063
[(2R,5R)-3,4-dihydroxy-5-[6-[[(1R)-1-phenylpropyl]amino]purin-9-yl]oxolan-2-yl]methyl acetate
CID 163724782
[(2R,3R,4R,5R)-5-[2-acetamido-6-(2,2-dimethylpropanoylamino)purin-9-yl]-3,4-diacetyloxyoxolan-2-yl]methyl acetate
CID 11656694
(2R,3R,4S,5R)-2-[2,6-bis(methylamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
CID 121008398
N-[9-[(2R,4R,5R)-5-ethyl-4-hydroxy-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 167636315
N-[9-[(2R,3S,4S,5R)-4-hydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]benzamide
CID 13009043
[(2S,3S,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl acetate
CID 136752831
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-(6-benzamidopurin-9-yl)oxolan-2-yl]methyl acetate
CID 11785268
(2R,3R,4S,5R)-2-[2-[[[1-(benzylamino)piperidin-4-yl]amino]methyl]-6-(methylamino)purin-9-yl]-5-(methoxymethyl)oxolane-3,4-diol
CID 59035889
[(2R,5R)-5-[6-(benzylamino)purin-9-yl]-3,4-dihydroxyoxolan-2-yl]methyl benzoate
CID 66842738
[(2R,3R,4R,5R)-3,4-diacetyloxy-5-[2-nitro-6-(2-phenylethylamino)purin-9-yl]oxolan-2-yl]methyl acetate
CID 59818087

Frequently Asked Questions

What is the IUPAC name of [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The IUPAC name of [(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) is [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate.
What is the SMILES notation for [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The canonical SMILES for [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate is CNc1nc(NC(=O)Cc2ccccc2)nc2c1ncn2[C@@H]1O[C@H](COC(C)=O)[C@@H](O)[C@@H]1C.
What is the InChIKey of [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate?
The InChIKey is GBOIMVSHYARJBU-BGJSMJEVSA-N. The full InChI is InChI=1S/C22H26N6O5/c1-12-18(31)15(10-32-13(2)29)33-21(12)28-11-24-17-19(23-3)26-22(27-20(17)28)25-16(30)9-14-7-5-4-6-8-14/h4-8,11-12,15,18,21,31H,9-10H2,1-3H3,(H2,23,25,26,27,30)/t12-,15+,18-,21+/m0/s1.
What are the key properties of [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate?
[(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate has a molecular weight of 454.49 g/mol, XLogP of 1.51, 7 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3S,4S,5R)-3-hydroxy-4-methyl-5-[6-(methylamino)-2-[(2-phenylacetyl)amino]purin-9-yl]oxolan-2-yl]methyl acetate is sourced from PubChem (CID 166531437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).