[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate

C16H23N5O3 — CID 135992578

IUPAC[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
SMILESCCC(=O)OCC1CCCCC1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H23N5O3/c1-2-12(22)24-8-11-6-4-3-5-10(11)7-21-9-18-13-14(21)19-16(17)20-15(13)23/h9-11H,2-8H2,1H3,(H3,17,19,20,23)
InChIKeyBJLUIZMEUNRUQW-UHFFFAOYSA-N
MW333.39 g/mol
LogP1.46
Rot. Bonds5

About [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate

[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate (PubChem CID 135992578) has the molecular formula C16H23N5O3 and a molecular weight of 333.39 g/mol. Its IUPAC name is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate.

Molecular Properties

Compound Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
PubChem CID135992578
Molecular FormulaC16H23N5O3
Molecular Weight333.39 g/mol
Exact Mass333.18
IUPAC Name[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate
SMILESCCC(=O)OCC1CCCCC1Cn1cnc2c(=O)[nH]c(N)nc21
InChIInChI=1S/C16H23N5O3/c1-2-12(22)24-8-11-6-4-3-5-10(11)7-21-9-18-13-14(21)19-16(17)20-15(13)23/h9-11H,2-8H2,1H3,(H3,17,19,20,23)
InChIKeyBJLUIZMEUNRUQW-UHFFFAOYSA-N
XLogP1.46
TPSA115.89 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.39
LogP ≤ 51.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate with MolForge

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Related Compounds

2-amino-9-[[(2S)-2-(hydroxymethyl)cyclohexyl]methyl]-1H-purin-6-one
CID 135625260
2-amino-9-ethyl-1H-purin-6-one
CID 135415584
2-amino-9-[[3-(hydroxymethyl)cyclopentyl]methyl]-1H-purin-6-one
CID 135426586
2-amino-9-[(2,2-dimethylcyclopropyl)methyl]-1H-purin-6-one
CID 174463450
[2-[(2-aminoacetyl)oxymethyl]-4-(2-amino-6-oxo-1H-purin-9-yl)butyl] propanoate
CID 142626759
2-amino-9-octyl-1H-purin-6-one
CID 135415590
[4-(2-amino-6-oxo-1H-purin-9-yl)-2-(propanoyloxymethyl)butyl] (2S)-2-aminopropanoate
CID 142626757
2-amino-9-[(1R,2R)-2-(hydroxymethyl)cyclopentyl]-1H-purin-6-one
CID 136880790
2-amino-9-[[3-(hydroxymethyl)-2,2-dimethylcyclobutyl]methyl]-1H-purin-6-one
CID 135993345
2-amino-9-(3,4-dihydro-2H-pyran-2-ylmethyl)-1H-purin-6-one
CID 136771347
2-amino-9-[7-oxo-7-(2-oxocyclohexyl)heptyl]-1H-purin-6-one
CID 137211637
2-[(2-amino-6-oxo-1H-purin-9-yl)methoxy]ethyl hexanoate
CID 135465921

Frequently Asked Questions

What is the IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate?
The IUPAC name of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate (CID 135992578) is [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate.
What is the SMILES notation for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate?
The canonical SMILES for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate is CCC(=O)OCC1CCCCC1Cn1cnc2c(=O)[nH]c(N)nc21.
What is the InChIKey of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate?
The InChIKey is BJLUIZMEUNRUQW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N5O3/c1-2-12(22)24-8-11-6-4-3-5-10(11)7-21-9-18-13-14(21)19-16(17)20-15(13)23/h9-11H,2-8H2,1H3,(H3,17,19,20,23).
What are the key properties of [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate?
[2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate has a molecular weight of 333.39 g/mol, XLogP of 1.46, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-amino-6-oxo-1H-purin-9-yl)methyl]cyclohexyl]methyl propanoate is sourced from PubChem (CID 135992578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).