[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate

C18H18FN5O5 — CID 136929863

IUPAC[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)[C@H](F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H18FN5O5/c1-18(27)12(19)10(7-28-15(26)9-5-3-2-4-6-9)29-16(18)24-8-21-11-13(24)22-17(20)23-14(11)25/h2-6,8,10,12,16,27H,7H2,1H3,(H3,20,22,23,25)/t10-,12-,16-,18-/m1/s1
InChIKeyBLWCVCYJXDESGN-PQNMDKLMSA-N
MW403.37 g/mol
LogP0.55
Rot. Bonds4

About [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate

[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (PubChem CID 136929863) has the molecular formula C18H18FN5O5 and a molecular weight of 403.37 g/mol. Its IUPAC name is [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.

Molecular Properties

Compound Name[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
PubChem CID136929863
Molecular FormulaC18H18FN5O5
Molecular Weight403.37 g/mol
Exact Mass403.13
IUPAC Name[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate
SMILESC[C@@]1(O)[C@H](F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C18H18FN5O5/c1-18(27)12(19)10(7-28-15(26)9-5-3-2-4-6-9)29-16(18)24-8-21-11-13(24)22-17(20)23-14(11)25/h2-6,8,10,12,16,27H,7H2,1H3,(H3,20,22,23,25)/t10-,12-,16-,18-/m1/s1
InChIKeyBLWCVCYJXDESGN-PQNMDKLMSA-N
XLogP0.55
TPSA145.35 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.37
LogP ≤ 50.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The IUPAC name of [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate (CID 136929863) is [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate.
What is the SMILES notation for [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The canonical SMILES for [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is C[C@@]1(O)[C@H](F)[C@@H](COC(=O)c2ccccc2)O[C@H]1n1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
The InChIKey is BLWCVCYJXDESGN-PQNMDKLMSA-N. The full InChI is InChI=1S/C18H18FN5O5/c1-18(27)12(19)10(7-28-15(26)9-5-3-2-4-6-9)29-16(18)24-8-21-11-13(24)22-17(20)23-14(11)25/h2-6,8,10,12,16,27H,7H2,1H3,(H3,20,22,23,25)/t10-,12-,16-,18-/m1/s1.
What are the key properties of [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate?
[(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate has a molecular weight of 403.37 g/mol, XLogP of 0.55, 4 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R,3R,4S,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3-fluoro-4-hydroxy-4-methyloxolan-2-yl]methyl benzoate is sourced from PubChem (CID 136929863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).