(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol

C19H19N5O5 — CID 171816570

IUPAC(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
SMILESCc1nc2ccc(COc3ncnc4c3ncn4[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2o1
InChIInChI=1S/C19H19N5O5/c1-9-15(25)16(26)19(28-9)24-8-22-14-17(24)20-7-21-18(14)27-6-11-3-4-12-13(5-11)29-10(2)23-12/h3-5,7-9,15-16,19,25-26H,6H2,1-2H3/t9-,15-,16-,19-/m1/s1
InChIKeyINCLRWHWDHZTDB-XGKHZYDYSA-N
MW397.39 g/mol
LogP1.49
Rot. Bonds4

About (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol

(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol (PubChem CID 171816570) has the molecular formula C19H19N5O5 and a molecular weight of 397.39 g/mol. Its IUPAC name is (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
PubChem CID171816570
Molecular FormulaC19H19N5O5
Molecular Weight397.39 g/mol
Exact Mass397.14
IUPAC Name(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol
SMILESCc1nc2ccc(COc3ncnc4c3ncn4[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2o1
InChIInChI=1S/C19H19N5O5/c1-9-15(25)16(26)19(28-9)24-8-22-14-17(24)20-7-21-18(14)27-6-11-3-4-12-13(5-11)29-10(2)23-12/h3-5,7-9,15-16,19,25-26H,6H2,1-2H3/t9-,15-,16-,19-/m1/s1
InChIKeyINCLRWHWDHZTDB-XGKHZYDYSA-N
XLogP1.49
TPSA128.55 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.39
LogP ≤ 51.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816455
(2R,3S,4R,5R)-2-methyl-5-[6-[2-(4-methylsulfonylphenyl)ethoxy]purin-9-yl]oxolane-3,4-diol
CID 174353386
(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123637701
methane;(2R,4S,5R)-2-methyl-5-(6-methyl-2-propylpurin-9-yl)oxolane-3,4-diol
CID 160881983
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801
(2R,3R,4S,5R)-2-[6-[(4-chlorophenyl)methoxy]-8-[(4-hydroxy-4-methylcyclohexyl)amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816427
(2R,3R,4S,5R)-2-[8-(cyclopentylamino)-6-[[4-(difluoromethoxy)phenyl]methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 174342882

Frequently Asked Questions

What is the IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol?
The IUPAC name of (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol (CID 171816570) is (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol.
What is the SMILES notation for (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol?
The canonical SMILES for (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol is Cc1nc2ccc(COc3ncnc4c3ncn4[C@@H]3O[C@H](C)[C@@H](O)[C@H]3O)cc2o1.
What is the InChIKey of (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol?
The InChIKey is INCLRWHWDHZTDB-XGKHZYDYSA-N. The full InChI is InChI=1S/C19H19N5O5/c1-9-15(25)16(26)19(28-9)24-8-22-14-17(24)20-7-21-18(14)27-6-11-3-4-12-13(5-11)29-10(2)23-12/h3-5,7-9,15-16,19,25-26H,6H2,1-2H3/t9-,15-,16-,19-/m1/s1.
What are the key properties of (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol?
(2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol has a molecular weight of 397.39 g/mol, XLogP of 1.49, 4 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3S,4R,5R)-2-methyl-5-[6-[(2-methyl-1,3-benzoxazol-6-yl)methoxy]purin-9-yl]oxolane-3,4-diol is sourced from PubChem (CID 171816570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).