(4R)-4-(6-bromopurin-9-yl)heptan-2-one

C12H15BrN4O — CID 102307708

IUPAC(4R)-4-(6-bromopurin-9-yl)heptan-2-one
SMILESCCC[C@H](CC(C)=O)n1cnc2c(Br)ncnc21
InChIInChI=1S/C12H15BrN4O/c1-3-4-9(5-8(2)18)17-7-16-10-11(13)14-6-15-12(10)17/h6-7,9H,3-5H2,1-2H3/t9-/m1/s1
InChIKeyXPQXEGXUZBAINC-SECBINFHSA-N
MW311.18 g/mol
LogP2.91
Rot. Bonds5

About (4R)-4-(6-bromopurin-9-yl)heptan-2-one

(4R)-4-(6-bromopurin-9-yl)heptan-2-one (PubChem CID 102307708) has the molecular formula C12H15BrN4O and a molecular weight of 311.18 g/mol. Its IUPAC name is (4R)-4-(6-bromopurin-9-yl)heptan-2-one.

Molecular Properties

Compound Name(4R)-4-(6-bromopurin-9-yl)heptan-2-one
PubChem CID102307708
Molecular FormulaC12H15BrN4O
Molecular Weight311.18 g/mol
Exact Mass310.04
IUPAC Name(4R)-4-(6-bromopurin-9-yl)heptan-2-one
SMILESCCC[C@H](CC(C)=O)n1cnc2c(Br)ncnc21
InChIInChI=1S/C12H15BrN4O/c1-3-4-9(5-8(2)18)17-7-16-10-11(13)14-6-15-12(10)17/h6-7,9H,3-5H2,1-2H3/t9-/m1/s1
InChIKeyXPQXEGXUZBAINC-SECBINFHSA-N
XLogP2.91
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.18
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-purin-9-yloctan-2-one
CID 86056354
N,N-dimethyl-9-undecan-4-ylpurin-6-amine
CID 137470783
(2S,3S)-3-(6-aminopurin-9-yl)hexan-2-ol
CID 67145035
N-methyl-9-tetradecan-7-ylpurin-6-amine
CID 154963905
2-methylsulfanylethyl N-(9-nonan-5-ylpurin-6-yl)carbamate
CID 176574977
6-bromo-9-(114C)methylpurine
CID 44549674
1-O-ethyl 4-O-propyl 2-(6-aminopurin-9-yl)butanedioate
CID 53428116
2-(6-aminopurin-9-yl)pentane-1,4-diol
CID 58657770
9-(1-aminopentyl)purin-6-amine
CID 174938588
4-pyrrolo[2,3-b]pyridin-1-yloctan-2-one
CID 11680334
N-[2-(3-but-3-ynyldiazirin-3-yl)ethyl]-3-(6-chloropurin-9-yl)dodecanamide
CID 164612845
1-[9-[(2R)-1-hydroxy-4-methylpentan-2-yl]purin-6-yl]-4-methyl-1,4-diazepan-5-one
CID 166322386

Frequently Asked Questions

What is the IUPAC name of (4R)-4-(6-bromopurin-9-yl)heptan-2-one?
The IUPAC name of (4R)-4-(6-bromopurin-9-yl)heptan-2-one (CID 102307708) is (4R)-4-(6-bromopurin-9-yl)heptan-2-one.
What is the SMILES notation for (4R)-4-(6-bromopurin-9-yl)heptan-2-one?
The canonical SMILES for (4R)-4-(6-bromopurin-9-yl)heptan-2-one is CCC[C@H](CC(C)=O)n1cnc2c(Br)ncnc21.
What is the InChIKey of (4R)-4-(6-bromopurin-9-yl)heptan-2-one?
The InChIKey is XPQXEGXUZBAINC-SECBINFHSA-N. The full InChI is InChI=1S/C12H15BrN4O/c1-3-4-9(5-8(2)18)17-7-16-10-11(13)14-6-15-12(10)17/h6-7,9H,3-5H2,1-2H3/t9-/m1/s1.
What are the key properties of (4R)-4-(6-bromopurin-9-yl)heptan-2-one?
(4R)-4-(6-bromopurin-9-yl)heptan-2-one has a molecular weight of 311.18 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-4-(6-bromopurin-9-yl)heptan-2-one is sourced from PubChem (CID 102307708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).