(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol

C18H15FN4O3 — CID 123273527

IUPAC(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H15FN4O3/c1-10-15(24)16(25)18(26-10)23-9-22-14-13(20-8-21-17(14)23)7-6-11-4-2-3-5-12(11)19/h2-5,8-10,15-16,18,24-25H,1H3/t10-,15-,16-,18-/m1/s1
InChIKeyMFPHPFHCEGAPPY-DUBJGWMJSA-N
MW354.34 g/mol
LogP1.00
Rot. Bonds1

About (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol

(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol (PubChem CID 123273527) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol.

Molecular Properties

Compound Name(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
PubChem CID123273527
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
SMILESC[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O
InChIInChI=1S/C18H15FN4O3/c1-10-15(24)16(25)18(26-10)23-9-22-14-13(20-8-21-17(14)23)7-6-11-4-2-3-5-12(11)19/h2-5,8-10,15-16,18,24-25H,1H3/t10-,15-,16-,18-/m1/s1
InChIKeyMFPHPFHCEGAPPY-DUBJGWMJSA-N
XLogP1.00
TPSA93.29 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R,3R,4S,5R)-2-[6-[2-(2,4-difluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123637701
(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
9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-[(sulfamoylamino)methyl]oxolan-2-yl]-6-(2-phenylethynyl)purine
CID 58296167
(2R,3R,4S,5R)-2-[6-(2,3-dihydro-1H-inden-1-ylamino)purin-9-yl]-5-methyloxolane-3,4-diol
CID 70461194
(2R,3S,4S,5R)-2-[6-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]purin-9-yl]-5-methyloxolane-3,4-diol
CID 123314267
2-methyl-5-[6-(oxolan-3-yl)purin-9-yl]oxolane-3,4-diol
CID 141074801
2-[[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-methyloxolan-2-yl]purin-6-yl]sulfanylmethyl]benzenesulfonamide
CID 171816459
(2R,3R,4S,5R)-2-(6-aminopurin-9-yl)-4-benzylsulfanyl-5-methyloxolan-3-ol
CID 131846681
(2R,3R,4S,5R)-2-[6-[2-[2-(fluoromethyl)pyrimidin-5-yl]ethoxy]purin-9-yl]-5-methyloxolane-3,4-diol
CID 171816535
9-[(2R,3S,4S,5R,6R)-3,4,5-trihydroxy-6-methyloxan-2-yl]-1H-purin-6-one
CID 136842745

Frequently Asked Questions

What is the IUPAC name of (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The IUPAC name of (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol (CID 123273527) is (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol.
What is the SMILES notation for (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The canonical SMILES for (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol is C[C@H]1O[C@@H](n2cnc3c(C#Cc4ccccc4F)ncnc32)[C@H](O)[C@@H]1O.
What is the InChIKey of (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
The InChIKey is MFPHPFHCEGAPPY-DUBJGWMJSA-N. The full InChI is InChI=1S/C18H15FN4O3/c1-10-15(24)16(25)18(26-10)23-9-22-14-13(20-8-21-17(14)23)7-6-11-4-2-3-5-12(11)19/h2-5,8-10,15-16,18,24-25H,1H3/t10-,15-,16-,18-/m1/s1.
What are the key properties of (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol?
(2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol has a molecular weight of 354.34 g/mol, XLogP of 1.00, 1 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2R,3R,4S,5R)-2-[6-[2-(2-fluorophenyl)ethynyl]purin-9-yl]-5-methyloxolane-3,4-diol is sourced from PubChem (CID 123273527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).