8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione

C20H14F2N4O3 — CID 46227950

IUPAC8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C20H14F2N4O3/c1-2-8-25-19(27)17-18(26(20(25)28)11-12-5-4-9-29-12)24-16(23-17)10-13-14(21)6-3-7-15(13)22/h1,3-7,9H,8,10-11H2,(H,23,24)
InChIKeyXGTLPGBZBAYREK-UHFFFAOYSA-N
MW396.35 g/mol
LogP2.03
Rot. Bonds5

About 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione

8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione (PubChem CID 46227950) has the molecular formula C20H14F2N4O3 and a molecular weight of 396.35 g/mol. Its IUPAC name is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione
PubChem CID46227950
Molecular FormulaC20H14F2N4O3
Molecular Weight396.35 g/mol
Exact Mass396.10
IUPAC Name8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione
SMILESC#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O
InChIInChI=1S/C20H14F2N4O3/c1-2-8-25-19(27)17-18(26(20(25)28)11-12-5-4-9-29-12)24-16(23-17)10-13-14(21)6-3-7-15(13)22/h1,3-7,9H,8,10-11H2,(H,23,24)
InChIKeyXGTLPGBZBAYREK-UHFFFAOYSA-N
XLogP2.03
TPSA85.82 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.35
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione?
The IUPAC name of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione (CID 46227950) is 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione?
The canonical SMILES for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione is C#CCn1c(=O)c2[nH]c(Cc3c(F)cccc3F)nc2n(Cc2ccco2)c1=O.
What is the InChIKey of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione?
The InChIKey is XGTLPGBZBAYREK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F2N4O3/c1-2-8-25-19(27)17-18(26(20(25)28)11-12-5-4-9-29-12)24-16(23-17)10-13-14(21)6-3-7-15(13)22/h1,3-7,9H,8,10-11H2,(H,23,24).
What are the key properties of 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione?
8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione has a molecular weight of 396.35 g/mol, XLogP of 2.03, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2,6-difluorophenyl)methyl]-3-(furan-2-ylmethyl)-1-prop-2-ynyl-7H-purine-2,6-dione is sourced from PubChem (CID 46227950), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).