6-Hydroxymethyl-7,8-Dihydropterin

Details

• Internal ID: 019a7291-4a6a-43c0-ab1f-a7940da8edf9
• Taxonomy: Organoheterocyclic compounds > Pteridines and derivatives > Pterins and derivatives
• IUPAC Name: 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one
• InChI: InChI=1S/C7H9N5O2/c8-7-11-5-4(6(14)12-7)10-3(2-13)1-9-5/h13H,1-2H2,(H4,8,9,11,12,14)
• InChI Key: CQQNNQTXUGLUEV-UHFFFAOYSA-N
• Popularity: 82 references in papers

Physical and Chemical Properties

• Molecular Formula: C₇H₉N₅O₂
• Molecular Weight: 195.18 g/mol
• Exact Mass: 195.07562455 g/mol
• Topological Polar Surface Area (TPSA): 112.00 Ų
• XlogP: -2.00
• Atomic LogP (AlogP): -1.16
• H-Bond Acceptor: 6
• H-Bond Donor: 4
• Rotatable Bonds: 1

Synonyms

• 3672-03-5
• B46L5LR2XM
• 2-amino-6-(hydroxymethyl)-7,8-dihydro-3H-pteridin-4-one
• 6-(hydroxymethyl)-7,8-dihydropterin
• 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(3H)-one
• DTXSID00274264
• HMDP cpd
• RefChem:543433
• DTXCID30225744
• 7,8-Dihydro-6-(hydroxymethyl)pterin
• 2-amino-4-hydroxy-6-hydroxymethyl-7,8-dihydropteridine
• UNII-B46L5LR2XM
• 2-AMINO-6-HYDROXYMETHYL-7,8-DIHYDRO-3H-PTERIDIN-4-ONE
• 2-amino-7,8-dihydro-6-(hydroxymethyl)-4(3H)-Pteridinone
• 4(3H)-Pteridinone, 2-amino-7,8-dihydro-6-(hydroxymethyl)-
• 2-Amino-6-(hydroxymethyl)-1,4,7,8-tetrahydropteridin-4-one
• 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-ol
• 2-amino-6-(hydroxymethyl)-7,8-dihydropteridin-4-one
• 2-Amino-6-(hydroxymethyl)-7,8-dihydropteridin-4(1H)-one
• 2qx0
• 4(1H)-pteridinone, 2-amino-7,8-dihydro-6-(hydroxymethyl)-
• SCHEMBL230712
• SCHEMBL849650
• SCHEMBL851106
• CHEMBL1233322
• CHEBI:17083
• CHEBI:44841
• DB02119
• PD008538
• NS00071560
• C01300
• 2-Amino-4-hydroxy-6-(hydroxymethyl)dihydropteridine
• 2-amino-4-hydroxy-6-hydroxy-methyl-dihydropteridine
• 6-Pteridinemethanol, 2-amino-7,8-dihydro-4-hydroxy-
• Q27093187
• 2-Amino-4-hydroxy-6-(hydroxymethyl)-7,8-dihydropteridine
• 2-Amino-7,8-dihydro-4-hydroxy-6-(hydroxymethyl)pteridine

2D Structure

ADMET Properties (via admetSAR 2)

Target	Value	Probability (raw)	Probability (%)
Human Intestinal Absorption	+	0.9892	98.92%
Caco-2	-	0.8615	86.15%
Blood Brain Barrier	+	0.6750	67.50%
Human oral bioavailability	+	0.5143	51.43%
Subcellular localzation	Mitochondria	0.4194	41.94%
OATP2B1 inhibitior	-	1.0000	100.00%
OATP1B1 inhibitior	+	0.9680	96.80%
OATP1B3 inhibitior	+	0.9448	94.48%
MATE1 inhibitior	-	0.9000	90.00%
OCT2 inhibitior	-	0.7500	75.00%
BSEP inhibitior	-	0.8899	88.99%
P-glycoprotein inhibitior	-	0.9693	96.93%
P-glycoprotein substrate	-	0.6866	68.66%
CYP3A4 substrate	-	0.6250	62.50%
CYP2C9 substrate	-	1.0000	100.00%
CYP2D6 substrate	-	0.8835	88.35%
CYP3A4 inhibition	-	0.8343	83.43%
CYP2C9 inhibition	-	0.9181	91.81%
CYP2C19 inhibition	-	0.8779	87.79%
CYP2D6 inhibition	-	0.8749	87.49%
CYP1A2 inhibition	-	0.6564	65.64%
CYP2C8 inhibition	-	0.9604	96.04%
CYP inhibitory promiscuity	-	0.9702	97.02%
UGT catelyzed	+	0.6000	60.00%
Carcinogenicity (binary)	-	0.8400	84.00%
Carcinogenicity (trinary)	Non-required	0.6693	66.93%
Eye corrosion	-	0.9868	98.68%
Eye irritation	+	0.7534	75.34%
Skin irritation	-	0.7647	76.47%
Skin corrosion	-	0.9416	94.16%
Ames mutagenesis	-	0.6054	60.54%
Human Ether-a-go-go-Related Gene inhibition	-	0.7132	71.32%
Micronuclear	+	0.7600	76.00%
Hepatotoxicity	+	0.5430	54.30%
skin sensitisation	-	0.8381	83.81%
Respiratory toxicity	+	0.6222	62.22%
Reproductive toxicity	+	0.8556	85.56%
Mitochondrial toxicity	+	0.7875	78.75%
Nephrotoxicity	-	0.7272	72.72%
Acute Oral Toxicity (c)	III	0.6301	63.01%
Estrogen receptor binding	-	0.5448	54.48%
Androgen receptor binding	-	0.6985	69.85%
Thyroid receptor binding	-	0.5166	51.66%
Glucocorticoid receptor binding	-	0.5717	57.17%
Aromatase binding	+	0.5931	59.31%
PPAR gamma	-	0.5810	58.10%
Honey bee toxicity	-	0.9358	93.58%
Biodegradation	-	0.6750	67.50%
Crustacea aquatic toxicity	-	0.8200	82.00%
Fish aquatic toxicity	-	0.9514	95.14%

Targets

Proven Targets:

No proven targets yet!

Predicted Targets (via Super-PRED):

CHEMBL ID	UniProt ID	Name	Probability	Model accuracy
CHEMBL3251	P19838	Nuclear factor NF-kappa-B p105 subunit	92.99%	96.09%
CHEMBL4203	Q9HAZ1	Dual specificity protein kinase CLK4	90.96%	94.45%
CHEMBL1952	P04818	Thymidylate synthase	86.88%	93.53%
CHEMBL5619	P27695	DNA-(apurinic or apyrimidinic site) lyase	86.82%	91.11%
CHEMBL2107	P61073	C-X-C chemokine receptor type 4	85.74%	93.10%
CHEMBL3137262	O60341	LSD1/CoREST complex	82.29%	97.09%
CHEMBL1293267	Q9HC97	G-protein coupled receptor 35	81.72%	89.34%
CHEMBL3038477	P67870	Casein kinase II alpha/beta	81.45%	99.23%
CHEMBL3880	P07900	Heat shock protein HSP 90-alpha	80.28%	96.21%
CHEMBL4261	Q16665	Hypoxia-inducible factor 1 alpha	80.11%	85.14%

Plants that contains it

• Arabidopsis thaliana

Cross-Links

• PubChem: 135398568
• LOTUS: LTS0141407
• wikiData: Q27093187