[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

C21H14F2N5O4+ — CID 123242963

IUPAC[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4nc[nH]c4c[nH+]3)c2-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C21H13F2N5O4/c1-9-2-5-14(32-9)17(29)15-16(10-3-4-11(22)12(23)6-10)28(20(31)18(15)30)21-24-7-13-19(27-21)26-8-25-13/h2-8,30-31H,1H3,(H,24,25,26,27)/p+1
InChIKeyUQPYTHKMXPQOEQ-UHFFFAOYSA-O
MW438.37 g/mol
LogP3.05
Rot. Bonds4

About [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone

[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (PubChem CID 123242963) has the molecular formula C21H14F2N5O4+ and a molecular weight of 438.37 g/mol. Its IUPAC name is [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.

Molecular Properties

Compound Name[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
PubChem CID123242963
Molecular FormulaC21H14F2N5O4+
Molecular Weight438.37 g/mol
Exact Mass438.10
IUPAC Name[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone
SMILESCc1ccc(C(=O)c2c(O)c(O)n(-c3nc4nc[nH]c4c[nH+]3)c2-c2ccc(F)c(F)c2)o1
InChIInChI=1S/C21H13F2N5O4/c1-9-2-5-14(32-9)17(29)15-16(10-3-4-11(22)12(23)6-10)28(20(31)18(15)30)21-24-7-13-19(27-21)26-8-25-13/h2-8,30-31H,1H3,(H,24,25,26,27)/p+1
InChIKeyUQPYTHKMXPQOEQ-UHFFFAOYSA-O
XLogP3.05
TPSA131.31 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 53.05
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The IUPAC name of [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone (CID 123242963) is [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone.
What is the SMILES notation for [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The canonical SMILES for [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is Cc1ccc(C(=O)c2c(O)c(O)n(-c3nc4nc[nH]c4c[nH+]3)c2-c2ccc(F)c(F)c2)o1.
What is the InChIKey of [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
The InChIKey is UQPYTHKMXPQOEQ-UHFFFAOYSA-O. The full InChI is InChI=1S/C21H13F2N5O4/c1-9-2-5-14(32-9)17(29)15-16(10-3-4-11(22)12(23)6-10)28(20(31)18(15)30)21-24-7-13-19(27-21)26-8-25-13/h2-8,30-31H,1H3,(H,24,25,26,27)/p+1.
What are the key properties of [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone?
[2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone has a molecular weight of 438.37 g/mol, XLogP of 3.05, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-difluorophenyl)-4,5-dihydroxy-1-(7H-purin-1-ium-2-yl)pyrrol-3-yl]-(5-methylfuran-2-yl)methanone is sourced from PubChem (CID 123242963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).