5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid

C11H9N5O3 — CID 78318513

IUPAC5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C11H9N5O3/c17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9/h1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16)
InChIKeyIYUZRVCWHJIZGC-UHFFFAOYSA-N
MW259.23 g/mol
LogP1.26
Rot. Bonds4

About 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid

5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid (PubChem CID 78318513) has the molecular formula C11H9N5O3 and a molecular weight of 259.23 g/mol. Its IUPAC name is 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid
PubChem CID78318513
Molecular FormulaC11H9N5O3
Molecular Weight259.23 g/mol
Exact Mass259.07
IUPAC Name5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid
SMILESO=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1
InChIInChI=1S/C11H9N5O3/c17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9/h1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16)
InChIKeyIYUZRVCWHJIZGC-UHFFFAOYSA-N
XLogP1.26
TPSA116.93 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.23
LogP ≤ 51.26
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid?
The IUPAC name of 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid (CID 78318513) is 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid?
The canonical SMILES for 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid is O=C(O)c1ccc(CNc2ncnc3nc[nH]c23)o1.
What is the InChIKey of 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid?
The InChIKey is IYUZRVCWHJIZGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N5O3/c17-11(18)7-2-1-6(19-7)3-12-9-8-10(14-4-13-8)16-5-15-9/h1-2,4-5H,3H2,(H,17,18)(H2,12,13,14,15,16).
What are the key properties of 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid?
5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid has a molecular weight of 259.23 g/mol, XLogP of 1.26, 4 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(7H-purin-6-ylamino)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 78318513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).