8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione

C10H11BrF2N4O3 — CID 171772607

IUPAC8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)[nH]c(=O)n2CC(CO)C(F)F
InChIInChI=1S/C10H11BrF2N4O3/c1-16-5-7(14-9(16)11)17(10(20)15-8(5)19)2-4(3-18)6(12)13/h4,6,18H,2-3H2,1H3,(H,15,19,20)
InChIKeyXPNBBHGXGPFBAY-UHFFFAOYSA-N
MW353.12 g/mol
LogP0.06
Rot. Bonds4

About 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione

8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione (PubChem CID 171772607) has the molecular formula C10H11BrF2N4O3 and a molecular weight of 353.12 g/mol. Its IUPAC name is 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione.

Molecular Properties

Compound Name8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione
PubChem CID171772607
Molecular FormulaC10H11BrF2N4O3
Molecular Weight353.12 g/mol
Exact Mass352.00
IUPAC Name8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione
SMILESCn1c(Br)nc2c1c(=O)[nH]c(=O)n2CC(CO)C(F)F
InChIInChI=1S/C10H11BrF2N4O3/c1-16-5-7(14-9(16)11)17(10(20)15-8(5)19)2-4(3-18)6(12)13/h4,6,18H,2-3H2,1H3,(H,15,19,20)
InChIKeyXPNBBHGXGPFBAY-UHFFFAOYSA-N
XLogP0.06
TPSA92.91 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.12
LogP ≤ 50.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

3-[3,3-difluoro-2-(hydroxymethyl)propyl]-8-[3-fluoro-4-[(4-methylphenyl)methoxy]phenyl]-7-methylpurine-2,6-dione
CID 171772549
8-bromo-7-(2,3-dihydroxypropyl)-3-methylpurine-2,6-dione
CID 3120017
8-bromo-3,7-diethylpurine-2,6-dione
CID 82464024
8-bromo-3-cyclopropyl-7-methylpurine-2,6-dione
CID 129249128
8-(1-chloroethyl)-7-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 102549471
8-bromo-7-[4-(8-bromo-3-methyl-2,6-dioxopurin-7-yl)butyl]-3-methylpurine-2,6-dione
CID 3736328
8-bromo-3-methyl-7-propylpurine-2,6-dione
CID 747357
3-(2-hydroxy-3-methoxypropyl)-7-methyl-8-nitropurine-2,6-dione
CID 10379976
8-bromo-7-(3-bromobutyl)-3-methylpurine-2,6-dione
CID 16810382
8-amino-3-ethyl-7-methylpurine-2,6-dione
CID 82463984
8-bromo-9-methyl-3-(2-methylpropyl)purine-2,6-dione
CID 70148556
8-bromo-3-methyl-7-(3-oxobutan-2-yl)purine-2,6-dione
CID 3126123

Frequently Asked Questions

What is the IUPAC name of 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione?
The IUPAC name of 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione (CID 171772607) is 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione.
What is the SMILES notation for 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione?
The canonical SMILES for 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione is Cn1c(Br)nc2c1c(=O)[nH]c(=O)n2CC(CO)C(F)F.
What is the InChIKey of 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione?
The InChIKey is XPNBBHGXGPFBAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrF2N4O3/c1-16-5-7(14-9(16)11)17(10(20)15-8(5)19)2-4(3-18)6(12)13/h4,6,18H,2-3H2,1H3,(H,15,19,20).
What are the key properties of 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione?
8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione has a molecular weight of 353.12 g/mol, XLogP of 0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-3-[3,3-difluoro-2-(hydroxymethyl)propyl]-7-methylpurine-2,6-dione is sourced from PubChem (CID 171772607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).