(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol

C20H20N6O4 — CID 171816455

IUPAC(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCc4ccc(-n5ccnc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N6O4/c1-12-16(27)17(28)20(30-12)26-11-24-15-18(26)22-9-23-19(15)29-8-13-2-4-14(5-3-13)25-7-6-21-10-25/h2-7,9-12,16-17,20,27-28H,8H2,1H3/t12-,16-,17-,20-/m1/s1
InChIKeyHATSVONSDODJJF-QQRWZLOUSA-N
MW408.42 g/mol
LogP1.23
Rot. Bonds5

About (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 171816455) has the molecular formula C20H20N6O4 and a molecular weight of 408.42 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID171816455
Molecular FormulaC20H20N6O4
Molecular Weight408.42 g/mol
Exact Mass408.15
IUPAC Name(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(OCc4ccc(-n5ccnc5)cc4)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C20H20N6O4/c1-12-16(27)17(28)20(30-12)26-11-24-15-18(26)22-9-23-19(15)29-8-13-2-4-14(5-3-13)25-7-6-21-10-25/h2-7,9-12,16-17,20,27-28H,8H2,1H3/t12-,16-,17-,20-/m1/s1
InChIKeyHATSVONSDODJJF-QQRWZLOUSA-N
XLogP1.23
TPSA120.34 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.42
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

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Related Compounds

(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
(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
(2S,3S,4R,5R)-2-(6-aminopurin-9-yl)-5-methyloxolane-3,4-diol
CID 676784
(2R,3R,4S,5S,6R)-2-methyl-6-(6-methylpurin-9-yl)oxane-3,4,5-triol
CID 46181794
(2R,3R,4R,5R,6S)-2-(6-aminopurin-9-yl)-6-methyloxane-3,4,5-triol
CID 54068544
1-[4-[(4-imidazol-1-ylphenoxy)methyl]phenyl]imidazole
CID 132544165
2-(hydroxymethyl)-5-(6-propan-2-yloxypurin-9-yl)oxolane-3,4-diol
CID 21149135
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745
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,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol (CID 171816455) is (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(OCc4ccc(-n5ccnc5)cc4)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is HATSVONSDODJJF-QQRWZLOUSA-N. The full InChI is InChI=1S/C20H20N6O4/c1-12-16(27)17(28)20(30-12)26-11-24-15-18(26)22-9-23-19(15)29-8-13-2-4-14(5-3-13)25-7-6-21-10-25/h2-7,9-12,16-17,20,27-28H,8H2,1H3/t12-,16-,17-,20-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 408.42 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[(4-imidazol-1-ylphenyl)methoxy]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 171816455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).