3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one

C15H16N8O2 — CID 166402055

IUPAC3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
SMILESNc1ncnc2c1ncn2C1CN(C(=O)CCn2cnccc2=O)C1
InChIInChI=1S/C15H16N8O2/c16-14-13-15(19-7-18-14)23(9-20-13)10-5-22(6-10)12(25)2-4-21-8-17-3-1-11(21)24/h1,3,7-10H,2,4-6H2,(H2,16,18,19)
InChIKeyWRJVVLGFXZPXFL-UHFFFAOYSA-N
MW340.35 g/mol
LogP-0.56
Rot. Bonds4

About 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one

3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one (PubChem CID 166402055) has the molecular formula C15H16N8O2 and a molecular weight of 340.35 g/mol. Its IUPAC name is 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one.

Molecular Properties

Compound Name3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
PubChem CID166402055
Molecular FormulaC15H16N8O2
Molecular Weight340.35 g/mol
Exact Mass340.14
IUPAC Name3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one
SMILESNc1ncnc2c1ncn2C1CN(C(=O)CCn2cnccc2=O)C1
InChIInChI=1S/C15H16N8O2/c16-14-13-15(19-7-18-14)23(9-20-13)10-5-22(6-10)12(25)2-4-21-8-17-3-1-11(21)24/h1,3,7-10H,2,4-6H2,(H2,16,18,19)
InChIKeyWRJVVLGFXZPXFL-UHFFFAOYSA-N
XLogP-0.56
TPSA124.82 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.35
LogP ≤ 5-0.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

3-(6-aminopurin-9-yl)-1-(3-pyridin-4-yloxyazetidin-1-yl)propan-1-one
CID 138034357
3-[3-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-3-oxopropyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 110148228
1-[3-(6-aminopurin-9-yl)pyrrolidin-1-yl]-2-[1-(methoxymethyl)cyclopropyl]ethanone
CID 166307599
3-[4-[(6-aminopurin-9-yl)methyl]triazol-1-yl]-1-[3-(1,1-dioxo-1,2-thiazolidin-2-yl)azetidin-1-yl]propan-1-one
CID 155969086
1-[3-(6-aminopurin-9-yl)propanoyl]-N-pyridin-2-ylpiperidine-3-carboxamide
CID 136553335
1-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]-4-[2-(trifluoromethyl)benzimidazol-1-yl]butan-1-one
CID 110163214
3-(6-aminopurin-9-yl)-1-(2,2-difluoro-5-azaspiro[2.5]octan-5-yl)propan-1-one
CID 138058322
(2R)-2,6-diamino-1-[(3S,4S)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]hexan-1-one
CID 133065213
9-(3,3-diphosphorosocyclopentyl)purin-6-amine
CID 57063873
2-[(3R,4R)-3-(6-aminopurin-9-yl)-4-hydroxypyrrolidin-1-yl]ethylphosphonic acid
CID 102480260
methyl 2-[(1R,3R)-3-(6-aminopurin-9-yl)cyclopentyl]acetate
CID 15659288
(2S)-2-amino-5-(6-aminopurin-9-yl)pentanoic acid
CID 15518562

Frequently Asked Questions

What is the IUPAC name of 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one?
The IUPAC name of 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one (CID 166402055) is 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one.
What is the SMILES notation for 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one?
The canonical SMILES for 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one is Nc1ncnc2c1ncn2C1CN(C(=O)CCn2cnccc2=O)C1.
What is the InChIKey of 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one?
The InChIKey is WRJVVLGFXZPXFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N8O2/c16-14-13-15(19-7-18-14)23(9-20-13)10-5-22(6-10)12(25)2-4-21-8-17-3-1-11(21)24/h1,3,7-10H,2,4-6H2,(H2,16,18,19).
What are the key properties of 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one?
3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one has a molecular weight of 340.35 g/mol, XLogP of -0.56, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[3-(6-aminopurin-9-yl)azetidin-1-yl]-3-oxopropyl]pyrimidin-4-one is sourced from PubChem (CID 166402055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).