N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide

C22H22N6O5S — CID 67117698

IUPACN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide
SMILESCc1csc(-c2ncnc3c2nc(NC(=O)COc2ccccc2)n3[C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIInChI=1S/C22H22N6O5S/c1-12-10-34-21(25-12)19-18-20(24-11-23-19)28(17-7-14(30)15(8-29)33-17)22(27-18)26-16(31)9-32-13-5-3-2-4-6-13/h2-6,10-11,14-15,17,29-30H,7-9H2,1H3,(H,26,27,31)/t14-,15+,17+/m0/s1
InChIKeyLTAPPHFZMWBTFN-ZMSDIMECSA-N
MW482.52 g/mol
LogP1.92
Rot. Bonds7

About N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide

N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide (PubChem CID 67117698) has the molecular formula C22H22N6O5S and a molecular weight of 482.52 g/mol. Its IUPAC name is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide.

Molecular Properties

Compound NameN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide
PubChem CID67117698
Molecular FormulaC22H22N6O5S
Molecular Weight482.52 g/mol
Exact Mass482.14
IUPAC NameN-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide
SMILESCc1csc(-c2ncnc3c2nc(NC(=O)COc2ccccc2)n3[C@H]2C[C@H](O)[C@@H](CO)O2)n1
InChIInChI=1S/C22H22N6O5S/c1-12-10-34-21(25-12)19-18-20(24-11-23-19)28(17-7-14(30)15(8-29)33-17)22(27-18)26-16(31)9-32-13-5-3-2-4-6-13/h2-6,10-11,14-15,17,29-30H,7-9H2,1H3,(H,26,27,31)/t14-,15+,17+/m0/s1
InChIKeyLTAPPHFZMWBTFN-ZMSDIMECSA-N
XLogP1.92
TPSA144.51 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.52
LogP ≤ 51.92
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Analyze N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide?
The IUPAC name of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide (CID 67117698) is N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide.
What is the SMILES notation for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide?
The canonical SMILES for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide is Cc1csc(-c2ncnc3c2nc(NC(=O)COc2ccccc2)n3[C@H]2C[C@H](O)[C@@H](CO)O2)n1.
What is the InChIKey of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide?
The InChIKey is LTAPPHFZMWBTFN-ZMSDIMECSA-N. The full InChI is InChI=1S/C22H22N6O5S/c1-12-10-34-21(25-12)19-18-20(24-11-23-19)28(17-7-14(30)15(8-29)33-17)22(27-18)26-16(31)9-32-13-5-3-2-4-6-13/h2-6,10-11,14-15,17,29-30H,7-9H2,1H3,(H,26,27,31)/t14-,15+,17+/m0/s1.
What are the key properties of N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide?
N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide has a molecular weight of 482.52 g/mol, XLogP of 1.92, 7 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[(2R,4S,5R)-4-hydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(4-methyl-1,3-thiazol-2-yl)purin-8-yl]-2-phenoxyacetamide is sourced from PubChem (CID 67117698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).