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

C26H23ClFN5O8 — CID 134326450

IUPAC2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenoxyphenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(Oc3ccccc3)c2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C26H23ClFN5O8/c27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(41-22)11-39-26(23(35)36,24(37)38)10-13-5-4-8-15(9-13)40-14-6-2-1-3-7-14/h1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t16-,17+,19-,22-/m1/s1
InChIKeyMGZUNABXDZFYBU-ZRAXVTTISA-N
MW587.95 g/mol
LogP2.62
Rot. Bonds10

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

2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenoxyphenyl)methyl]propanedioic acid (PubChem CID 134326450) has the molecular formula C26H23ClFN5O8 and a molecular weight of 587.95 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-phenoxyphenyl)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-phenoxyphenyl)methyl]propanedioic acid
PubChem CID134326450
Molecular FormulaC26H23ClFN5O8
Molecular Weight587.95 g/mol
Exact Mass587.12
IUPAC Name2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenoxyphenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(Oc3ccccc3)c2)(C(=O)O)C(=O)O)[C@@H](O)[C@@H]1F
InChIInChI=1S/C26H23ClFN5O8/c27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(41-22)11-39-26(23(35)36,24(37)38)10-13-5-4-8-15(9-13)40-14-6-2-1-3-7-14/h1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t16-,17+,19-,22-/m1/s1
InChIKeyMGZUNABXDZFYBU-ZRAXVTTISA-N
XLogP2.62
TPSA192.14 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds10
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500587.95
LogP ≤ 52.62
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

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-phenoxyphenyl)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-phenoxyphenyl)methyl]propanedioic acid (CID 134326450) is 2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenoxyphenyl)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-phenoxyphenyl)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-phenoxyphenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2[C@@H]1O[C@H](COC(Cc2cccc(Oc3ccccc3)c2)(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-phenoxyphenyl)methyl]propanedioic acid?
The InChIKey is MGZUNABXDZFYBU-ZRAXVTTISA-N. The full InChI is InChI=1S/C26H23ClFN5O8/c27-25-31-20(29)18-21(32-25)33(12-30-18)22-17(28)19(34)16(41-22)11-39-26(23(35)36,24(37)38)10-13-5-4-8-15(9-13)40-14-6-2-1-3-7-14/h1-9,12,16-17,19,22,34H,10-11H2,(H,35,36)(H,37,38)(H2,29,31,32)/t16-,17+,19-,22-/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-phenoxyphenyl)methyl]propanedioic acid?
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-phenoxyphenyl)methyl]propanedioic acid has a molecular weight of 587.95 g/mol, XLogP of 2.62, 10 rotatable bonds, 4 hydrogen bond donors, and 11 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-phenoxyphenyl)methyl]propanedioic acid is sourced from PubChem (CID 134326450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).