2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid

C20H18ClF2N5O6 — CID 134336159

IUPAC2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cccc(F)c2)(C(=O)O)C(=O)O)CC1F
InChIInChI=1S/C20H18ClF2N5O6/c21-19-26-14(24)13-15(27-19)28(8-25-13)16-12(23)5-11(34-16)7-33-20(17(29)30,18(31)32)6-9-2-1-3-10(22)4-9/h1-4,8,11-12,16H,5-7H2,(H,29,30)(H,31,32)(H2,24,26,27)
InChIKeyQHUASJFEWNTKOD-UHFFFAOYSA-N
MW497.84 g/mol
LogP1.99
Rot. Bonds8

About 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid (PubChem CID 134336159) has the molecular formula C20H18ClF2N5O6 and a molecular weight of 497.84 g/mol. Its IUPAC name is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
PubChem CID134336159
Molecular FormulaC20H18ClF2N5O6
Molecular Weight497.84 g/mol
Exact Mass497.09
IUPAC Name2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid
SMILESNc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cccc(F)c2)(C(=O)O)C(=O)O)CC1F
InChIInChI=1S/C20H18ClF2N5O6/c21-19-26-14(24)13-15(27-19)28(8-25-13)16-12(23)5-11(34-16)7-33-20(17(29)30,18(31)32)6-9-2-1-3-10(22)4-9/h1-4,8,11-12,16H,5-7H2,(H,29,30)(H,31,32)(H2,24,26,27)
InChIKeyQHUASJFEWNTKOD-UHFFFAOYSA-N
XLogP1.99
TPSA162.68 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.84
LogP ≤ 51.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(1-benzylpyrazol-4-yl)methyl]propanedioic acid
CID 142302900
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(4-chloro-2,6-difluorophenyl)methyl]propanedioic acid
CID 135183037
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[6-(trifluoromethyl)-3-pyridinyl]methyl]propanedioic acid
CID 142302885
2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-(4-hydroxybutyl)propanedioic acid
CID 134336051
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]propanedioic acid
CID 134338140
2-[[(2R,3R,4S)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-(naphthalen-2-ylmethyl)propanedioic acid
CID 142302785
diethyl 2-[[(2S,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[[4-(cyanomethoxy)phenyl]methyl]propanedioate
CID 134344715
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(4-hydroxyphenyl)methyl]propanedioic acid
CID 134327019
2-[[(2S,3S,5R)-5-(6-amino-2-chloropurin-9-yl)-3-methyloxolan-2-yl]methoxy]-2-benzylpropanedioic acid
CID 135182674
2-chloro-9-[(3S,5S)-3-fluoro-5-(methoxymethyl)oxolan-2-yl]purin-6-amine
CID 144762805
2-[[(2R,3S,4R,5R)-5-(6-amino-2-chloropurin-9-yl)-3,4-dihydroxy-3-prop-1-en-2-yloxolan-2-yl]methoxy]-2-[(3-methoxyphenyl)methyl]propanedioic acid
CID 146282888
2-[[(2R,3R,4S,5R)-5-(6-amino-2-chloropurin-9-yl)-4-fluoro-3-hydroxyoxolan-2-yl]methoxy]-2-[(3-methylphenyl)methyl]-3-(2-morpholin-4-ylethoxy)-3-oxopropanoic acid
CID 135194272

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid?
The IUPAC name of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid (CID 134336159) is 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid.
What is the SMILES notation for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid?
The canonical SMILES for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid is Nc1nc(Cl)nc2c1ncn2C1OC(COC(Cc2cccc(F)c2)(C(=O)O)C(=O)O)CC1F.
What is the InChIKey of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid?
The InChIKey is QHUASJFEWNTKOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18ClF2N5O6/c21-19-26-14(24)13-15(27-19)28(8-25-13)16-12(23)5-11(34-16)7-33-20(17(29)30,18(31)32)6-9-2-1-3-10(22)4-9/h1-4,8,11-12,16H,5-7H2,(H,29,30)(H,31,32)(H2,24,26,27).
What are the key properties of 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid?
2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid has a molecular weight of 497.84 g/mol, XLogP of 1.99, 8 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(6-amino-2-chloropurin-9-yl)-4-fluorooxolan-2-yl]methoxy]-2-[(3-fluorophenyl)methyl]propanedioic acid is sourced from PubChem (CID 134336159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).