2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

C19H19ClFN5O8S — CID 134336164

IUPAC2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
SMILESCOC(COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C19H19ClFN5O8S/c1-33-9(3-11(21)26-7-23-12-13(22)24-18(20)25-14(12)26)5-34-19(16(29)30,17(31)32)4-8-2-10(15(27)28)35-6-8/h2,6-7,9,11H,3-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,22,24,25)
InChIKeyVXMPCMJHQRPLLO-UHFFFAOYSA-N
MW531.91 g/mol
LogP1.86
Rot. Bonds12

About 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (PubChem CID 134336164) has the molecular formula C19H19ClFN5O8S and a molecular weight of 531.91 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid.

Molecular Properties

Compound Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
PubChem CID134336164
Molecular FormulaC19H19ClFN5O8S
Molecular Weight531.91 g/mol
Exact Mass531.06
IUPAC Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid
SMILESCOC(COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C19H19ClFN5O8S/c1-33-9(3-11(21)26-7-23-12-13(22)24-18(20)25-14(12)26)5-34-19(16(29)30,17(31)32)4-8-2-10(15(27)28)35-6-8/h2,6-7,9,11H,3-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,22,24,25)
InChIKeyVXMPCMJHQRPLLO-UHFFFAOYSA-N
XLogP1.86
TPSA199.98 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.91
LogP ≤ 51.86
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-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?
The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid (CID 134336164) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid.
What is the SMILES notation for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?
The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is COC(COC(Cc1csc(C(=O)O)c1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21.
What is the InChIKey of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?
The InChIKey is VXMPCMJHQRPLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClFN5O8S/c1-33-9(3-11(21)26-7-23-12-13(22)24-18(20)25-14(12)26)5-34-19(16(29)30,17(31)32)4-8-2-10(15(27)28)35-6-8/h2,6-7,9,11H,3-5H2,1H3,(H,27,28)(H,29,30)(H,31,32)(H2,22,24,25).
What are the key properties of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid?
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid has a molecular weight of 531.91 g/mol, XLogP of 1.86, 12 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-[(5-carboxythiophen-3-yl)methyl]propanedioic acid is sourced from PubChem (CID 134336164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).