cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate

C15H19BrN6O3 — CID 59186889

IUPACcyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
SMILESCC(=O)NC(Cn1c(Br)nc2c(N)ncnc21)C(=O)OC1CCCC1
InChIInChI=1S/C15H19BrN6O3/c1-8(23)20-10(14(24)25-9-4-2-3-5-9)6-22-13-11(21-15(22)16)12(17)18-7-19-13/h7,9-10H,2-6H2,1H3,(H,20,23)(H2,17,18,19)
InChIKeyXSEUXUALCYYCFQ-UHFFFAOYSA-N
MW411.26 g/mol
LogP1.16
Rot. Bonds5

About cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate

cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate (PubChem CID 59186889) has the molecular formula C15H19BrN6O3 and a molecular weight of 411.26 g/mol. Its IUPAC name is cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate.

Molecular Properties

Compound Namecyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
PubChem CID59186889
Molecular FormulaC15H19BrN6O3
Molecular Weight411.26 g/mol
Exact Mass410.07
IUPAC Namecyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate
SMILESCC(=O)NC(Cn1c(Br)nc2c(N)ncnc21)C(=O)OC1CCCC1
InChIInChI=1S/C15H19BrN6O3/c1-8(23)20-10(14(24)25-9-4-2-3-5-9)6-22-13-11(21-15(22)16)12(17)18-7-19-13/h7,9-10H,2-6H2,1H3,(H,20,23)(H2,17,18,19)
InChIKeyXSEUXUALCYYCFQ-UHFFFAOYSA-N
XLogP1.16
TPSA125.02 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.26
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Related Compounds

(2S)-3-(6-amino-8-bromopurin-9-yl)-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoic acid
CID 90791246
cyclopentyl (2S)-3-[3-(6-amino-8-bromopurin-9-yl)phenyl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoate
CID 68700655
4-(6-amino-8-bromopurin-9-yl)butyl acetate
CID 91623007
8-bromo-9-propylpurin-6-amine
CID 11849871
2-[(6-amino-8-bromopurin-9-yl)methoxy]propane-1,3-diol
CID 71324086
2-acetamido-3-(6-aminopurin-9-yl)propanoic acid
CID 64580913
N-[3-[6-amino-8-[(6-bromo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]-1-cyclopropylpropyl]acetamide
CID 59581089
cyclopentyl (2S)-2-amino-4-[6-amino-8-[(6-iodo-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]butanoate
CID 24956982
8-bromo-9-butylpurin-6-amine
CID 11608719
cyclopentyl 2-amino-5-[6-amino-8-[(6-methyl-1,3-benzodioxol-5-yl)sulfanyl]purin-9-yl]pentanoate;ethane
CID 143667761
[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-N-[(2R)-1-cyclopentyloxy-1-oxopropan-2-yl]phosphonamidic acid
CID 126568925
propan-2-yl 2-[[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl-[(2S)-1-cyclopentyloxy-1-oxopropan-2-yl]oxyphosphoryl]amino]-2-methylpropanoate
CID 138686089

Frequently Asked Questions

What is the IUPAC name of cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate?
The IUPAC name of cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate (CID 59186889) is cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate.
What is the SMILES notation for cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate?
The canonical SMILES for cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate is CC(=O)NC(Cn1c(Br)nc2c(N)ncnc21)C(=O)OC1CCCC1.
What is the InChIKey of cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate?
The InChIKey is XSEUXUALCYYCFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19BrN6O3/c1-8(23)20-10(14(24)25-9-4-2-3-5-9)6-22-13-11(21-15(22)16)12(17)18-7-19-13/h7,9-10H,2-6H2,1H3,(H,20,23)(H2,17,18,19).
What are the key properties of cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate?
cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate has a molecular weight of 411.26 g/mol, XLogP of 1.16, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopentyl 2-acetamido-3-(6-amino-8-bromopurin-9-yl)propanoate is sourced from PubChem (CID 59186889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).