Purine

Details

• Internal ID: d2c46079-a146-4d06-9de6-657b1745392c
• Taxonomy: Organoheterocyclic compounds > Imidazopyrimidines > Purines and purine derivatives
• IUPAC Name: 7H-purine
• SMILES (Canonical): C1=C2C(=NC=N1)N=CN2
• SMILES (Isomeric): C1=C2C(=NC=N1)N=CN2
• InChI: InChI=1S/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9)
• InChI Key: KDCGOANMDULRCW-UHFFFAOYSA-N
• Popularity: 44,183 references in papers

Physical and Chemical Properties

• Molecular Formula: C₅H₄N₄
• Molecular Weight: 120.11 g/mol
• Exact Mass: 120.043596145 g/mol
• Topological Polar Surface Area (TPSA): 54.50 Ų
• XlogP: -0.40
• Atomic LogP (AlogP): 0.35
• H-Bond Acceptor: 3
• H-Bond Donor: 1
• Rotatable Bonds: 0

Synonyms

• 7H-Purine
• 120-73-0
• 9H-Purine
• 1H-Purine
• Isopurine
• 149297-77-8
• 7H-Imidazo(4,5-d)pyrimidine
• beta-Purine
• Imidazo(4,5-d)pyrimidine
• 7H-Purine (9CI)
• 9H-Purine (VAN)
• 3,5,7-TRIAZAINDOLE
• 3H-purine
• NSC 753
• 6H-Imidazo(4,5-d)pyrimidine
• purine-ring
• Purine base
• .beta.-Purine
• X 128
• 6H-Imidazo[4,5-d]pyrimidine
• EINECS 204-421-2
• UNII-W60KTZ3IZY
• MFCD00079221
• W60KTZ3IZY
• 51953-03-8
• AI3-50208
• 3H-Imidazo(4,5-d)pyrimidine
• 7H-Imidazo[4,5-d]pyrimidine
• CHEBI:17258
• NSC-753
• Imidazo[4,5-d]pyrimidine
• purin
• 1H-Purine (9CI)
• 3,7-Triazaindole
• Purine, 98%
• bmse000454
• 1H-PURINE [MI]
• SCHEMBL3157
• {Imidazo[4,5-d]pyrimidine}
• CHEMBL302239
• NSC753
• DTXSID5074470
• SCHEMBL16858279
• CHEBI:35586
• CHEBI:35588
• CHEBI:35589
• {6H-Imidazo[4,5-d]pyrimidine}
• WLN: T56 BM DN FN HNJ
• {7H-Imidazo[4,} 5-d]pyrimidine
• s6359
• AKOS006223506
• AKOS015913555
• AB03029
• CS-W008627
• Purine, puriss., >=98.5% (HPLC)
• AS-12907
• HY-34431
• SY064527
• LS-126410
• AM20080144
• FT-0656827
• F87042
• A804577
• A919833
• AC-907/25014050
• Q188261
• J-200113
• 1A6DB7C2-2EA6-42E1-B6EC-C3CC62C53D21
• Z1203730725
• InChI=1/C5H4N4/c1-4-5(8-2-6-1)9-3-7-4/h1-3H,(H,6,7,8,9

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	1.0000	100.00%
Caco-2	-	0.5256	52.56%
Blood Brain Barrier	+	0.8750	87.50%
Human oral bioavailability	+	0.6714	67.14%
Subcellular localzation	Lysosomes	0.4004	40.04%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9579	95.79%
OATP1B3 inhibitior	+	0.9567	95.67%
MATE1 inhibitior	-	0.9400	94.00%
OCT2 inhibitior	-	0.8750	87.50%
BSEP inhibitior	-	0.9105	91.05%
P-glycoprotein inhibitior	-	0.9890	98.90%
P-glycoprotein substrate	-	0.9511	95.11%
CYP3A4 substrate	-	0.7272	72.72%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8260	82.60%
CYP3A4 inhibition	-	0.8594	85.94%
CYP2C9 inhibition	-	0.9386	93.86%
CYP2C19 inhibition	-	0.9801	98.01%
CYP2D6 inhibition	-	0.9633	96.33%
CYP1A2 inhibition	+	0.6467	64.67%
CYP2C8 inhibition	-	0.8391	83.91%
CYP inhibitory promiscuity	-	0.8928	89.28%
UGT catelyzed	-	0.0000	0.00%
Carcinogenicity (binary)	-	0.9500	95.00%
Carcinogenicity (trinary)	Non-required	0.6742	67.42%
Eye corrosion	-	0.9425	94.25%
Eye irritation	+	0.9737	97.37%
Skin irritation	+	0.5000	50.00%
Skin corrosion	-	0.8706	87.06%
Ames mutagenesis	-	0.6000	60.00%
Human Ether-a-go-go-Related Gene inhibition	-	0.6868	68.68%
Micronuclear	+	0.8800	88.00%
Hepatotoxicity	+	0.7177	71.77%
skin sensitisation	-	0.9195	91.95%
Respiratory toxicity	+	0.7889	78.89%
Reproductive toxicity	+	0.8111	81.11%
Mitochondrial toxicity	-	0.6375	63.75%
Nephrotoxicity	-	0.6080	60.80%
Acute Oral Toxicity (c)	III	0.7748	77.48%
Estrogen receptor binding	-	0.6914	69.14%
Androgen receptor binding	-	0.6390	63.90%
Thyroid receptor binding	-	0.7031	70.31%
Glucocorticoid receptor binding	-	0.8698	86.98%
Aromatase binding	-	0.5134	51.34%
PPAR gamma	-	0.8102	81.02%
Honey bee toxicity	-	0.8933	89.33%
Biodegradation	-	0.7250	72.50%
Crustacea aquatic toxicity	+	0.5100	51.00%
Fish aquatic toxicity	-	0.7727	77.27%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL308	P06493	Cyclin-dependent kinase 1	87.34%	91.73%
CHEMBL2035	P08912	Muscarinic acetylcholine receptor M5	86.79%	94.62%
CHEMBL1937	Q92769	Histone deacetylase 2	84.90%	94.75%
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	84.83%	96.09%
CHEMBL3310	Q96DB2	Histone deacetylase 11	82.00%	88.56%
CHEMBL2535	P11166	Glucose transporter	81.18%	98.75%
CHEMBL3038469	P24941	CDK2/Cyclin A	81.01%	91.38%
CHEMBL5697	Q9GZT9	Egl nine homolog 1	80.74%	93.40%
CHEMBL4070	P19784	Casein kinase II alpha (prime)	80.14%	91.67%

Plants that contains it

• Arachis hypogaea

Cross-Links

• PubChem: 1044
• NPASS: NPC68938
• LOTUS: LTS0024724
• wikiData: Q188261