2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid

C23H20ClFN6O8 — CID 134326717

IUPAC2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cc(-c3ccccc3)no2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C23H20ClFN6O8/c24-22-28-17(26)15-18(29-22)31(9-27-15)19-14(25)16(32)13(38-19)8-37-23(20(33)34,21(35)36)7-11-6-12(30-39-11)10-4-2-1-3-5-10/h1-6,9,13-14,16,19,32H,7-8H2,(H,33,34)(H,35,36)(H2,26,28,29)/t13-,14+,16-,19-/m1/s1
InChIKeyNVHKAZYRYUYELS-QHHYFVSCSA-N
MW562.90 g/mol
LogP1.48
Rot. Bonds9

About 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid (PubChem CID 134326717) has the molecular formula C23H20ClFN6O8 and a molecular weight of 562.90 g/mol. Its IUPAC name is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid
PubChem CID134326717
Molecular FormulaC23H20ClFN6O8
Molecular Weight562.90 g/mol
Exact Mass562.10
IUPAC Name2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cc(-c3ccccc3)no2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C23H20ClFN6O8/c24-22-28-17(26)15-18(29-22)31(9-27-15)19-14(25)16(32)13(38-19)8-37-23(20(33)34,21(35)36)7-11-6-12(30-39-11)10-4-2-1-3-5-10/h1-6,9,13-14,16,19,32H,7-8H2,(H,33,34)(H,35,36)(H2,26,28,29)/t13-,14+,16-,19-/m1/s1
InChIKeyNVHKAZYRYUYELS-QHHYFVSCSA-N
XLogP1.48
TPSA208.94 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500562.90
LogP ≤ 51.48
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid?
The IUPAC name of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid (CID 134326717) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cc(-c3ccccc3)no2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F.
What is the InChIKey of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid?
The InChIKey is NVHKAZYRYUYELS-QHHYFVSCSA-N. The full InChI is InChI=1S/C23H20ClFN6O8/c24-22-28-17(26)15-18(29-22)31(9-27-15)19-14(25)16(32)13(38-19)8-37-23(20(33)34,21(35)36)7-11-6-12(30-39-11)10-4-2-1-3-5-10/h1-6,9,13-14,16,19,32H,7-8H2,(H,33,34)(H,35,36)(H2,26,28,29)/t13-,14+,16-,19-/m1/s1.
What are the key properties of 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid?
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid has a molecular weight of 562.90 g/mol, XLogP of 1.48, 9 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenyl-1,2-oxazol-5-yl)methyl]propanedioic acid is sourced from PubChem (CID 134326717), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).