8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione

C15H21N5O3 — CID 19699231

IUPAC8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(/C(C)=N/O)c1=O
InChIInChI=1S/C15H21N5O3/c1-3-8-19-14(21)11-13(20(15(19)22)9(2)18-23)17-12(16-11)10-6-4-5-7-10/h10,23H,3-8H2,1-2H3,(H,16,17)/b18-9+
InChIKeySUUDQYODZKPSFG-GIJQJNRQSA-N
MW319.37 g/mol
LogP1.61
Rot. Bonds3

About 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione

8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione (PubChem CID 19699231) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione.

Molecular Properties

Compound Name8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
PubChem CID19699231
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione
SMILESCCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(/C(C)=N/O)c1=O
InChIInChI=1S/C15H21N5O3/c1-3-8-19-14(21)11-13(20(15(19)22)9(2)18-23)17-12(16-11)10-6-4-5-7-10/h10,23H,3-8H2,1-2H3,(H,16,17)/b18-9+
InChIKeySUUDQYODZKPSFG-GIJQJNRQSA-N
XLogP1.61
TPSA105.27 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-(4-aminobutyl)-8-cyclopentyl-1-propyl-7H-purine-2,6-dione
CID 19699230
8-cyclopentyl-1,3-dipropyl-6-sulfanylidene-7H-purin-2-one
CID 19382381
2,7-dicyclopentyl-4-propyl-6H-[1,2,4]triazolo[5,1-b]purin-5-one
CID 18382489
1-(8-cyclopentyl-2,6-dioxo-1-propyl-7H-purin-3-yl)-4-hydroxybutane-2-sulfinic acid
CID 57088174
8-cyclopentyl-3-methyl-6-propyl-9H-[1,2,4]triazolo[3,4-f]purin-5-one
CID 135702819
8-cyclopentyl-6-methylsulfanyl-3-propyl-7H-purin-2-one
CID 10469601
8-(8,8-dimethyl-6,10-dioxospiro[4.5]decan-3-yl)-1,3-dipropyl-7H-purine-2,6-dione
CID 67813083
ethyl 3-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)bicyclo[3.2.1]octane-8-carboxylate
CID 69266175
8-cyclopentyl-6-(2-hydroxyethylamino)-3-propyl-7H-purin-2-one
CID 10447826
8-(2-bicyclo[2.2.1]heptanyl)-1,3-dipropyl-7H-purine-2,6-dione
CID 10359295
8-[(1S,2S)-2-phenylcyclopentyl]-1,3-dipropyl-7H-purine-2,6-dione
CID 10022684
8-[(6R)-2-oxabicyclo[2.2.1]heptan-6-yl]-1,3-dipropyl-7H-purine-2,6-dione
CID 11551701

Frequently Asked Questions

What is the IUPAC name of 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione?
The IUPAC name of 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione (CID 19699231) is 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione.
What is the SMILES notation for 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione?
The canonical SMILES for 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione is CCCn1c(=O)c2[nH]c(C3CCCC3)nc2n(/C(C)=N/O)c1=O.
What is the InChIKey of 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione?
The InChIKey is SUUDQYODZKPSFG-GIJQJNRQSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-3-8-19-14(21)11-13(20(15(19)22)9(2)18-23)17-12(16-11)10-6-4-5-7-10/h10,23H,3-8H2,1-2H3,(H,16,17)/b18-9+.
What are the key properties of 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione?
8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione has a molecular weight of 319.37 g/mol, XLogP of 1.61, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-cyclopentyl-3-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1-propyl-7H-purine-2,6-dione is sourced from PubChem (CID 19699231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).