2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

C15H17ClFN9O6 — CID 142388907

IUPAC2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESCOC(COC(Cc1nn[nH]n1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C15H17ClFN9O6/c1-31-6(2-7(17)26-5-19-9-10(18)20-14(16)21-11(9)26)4-32-15(12(27)28,13(29)30)3-8-22-24-25-23-8/h5-7H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)
InChIKeyFICINPDNERSAIJ-UHFFFAOYSA-N
MW473.81 g/mol
LogP-0.38
Rot. Bonds11

About 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid

2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (PubChem CID 142388907) has the molecular formula C15H17ClFN9O6 and a molecular weight of 473.81 g/mol. Its IUPAC name is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.

Molecular Properties

Compound Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
PubChem CID142388907
Molecular FormulaC15H17ClFN9O6
Molecular Weight473.81 g/mol
Exact Mass473.10
IUPAC Name2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid
SMILESCOC(COC(Cc1nn[nH]n1)(C(=O)O)C(=O)O)CC(F)n1cnc2c(N)nc(Cl)nc21
InChIInChI=1S/C15H17ClFN9O6/c1-31-6(2-7(17)26-5-19-9-10(18)20-14(16)21-11(9)26)4-32-15(12(27)28,13(29)30)3-8-22-24-25-23-8/h5-7H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25)
InChIKeyFICINPDNERSAIJ-UHFFFAOYSA-N
XLogP-0.38
TPSA217.14 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.81
LogP ≤ 5-0.38
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-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The IUPAC name of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid (CID 142388907) is 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid.
What is the SMILES notation for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The canonical SMILES for 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid is COC(COC(Cc1nn[nH]n1)(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-(2H-tetrazol-5-ylmethyl)propanedioic acid?
The InChIKey is FICINPDNERSAIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17ClFN9O6/c1-31-6(2-7(17)26-5-19-9-10(18)20-14(16)21-11(9)26)4-32-15(12(27)28,13(29)30)3-8-22-24-25-23-8/h5-7H,2-4H2,1H3,(H,27,28)(H,29,30)(H2,18,20,21)(H,22,23,24,25).
What are the key properties of 2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid?
2-[4-(6-amino-2-chloropurin-9-yl)-4-fluoro-2-methoxybutoxy]-2-(2H-tetrazol-5-ylmethyl)propanedioic acid has a molecular weight of 473.81 g/mol, XLogP of -0.38, 11 rotatable bonds, 4 hydrogen bond donors, and 12 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-(2H-tetrazol-5-ylmethyl)propanedioic acid is sourced from PubChem (CID 142388907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).