Basic information
- CAS
161058-83-9- Standard SMILES
Nc1nc(OCC2CCCCC2)c2[nH]cnc2n1- InChIKey
MWGXGTJJAOZBNW-UHFFFAOYSA-N- Molecular formula
- C12H17N5O
- Average molar mass
- 247.3 g/mol
- Monoisotopic mass
- 247.14331018
Overview
structure in first source
Names & identifiers
- Preferred name
- NU-2058
- IUPAC
- 6-(cyclohexylmethoxy)-7H-purin-2-amine
- English name
- NU 2058
- Molecular formula
- C12H17N5O
- Molecular weight
- 247.3
Names & synonyms
nu2058161058-83-9NU-2058NU 2058O(6)-cyclohexylmethylguanine884MN6AR44RefChem:5441176-(cyclohexylmethoxy)-9H-purin-2-amine6-O-CYCLOHEXYLMETHYL GUANINE9H-Purin-2-amine, 6-(cyclohexylmethoxy)-2-amino-6-[(cyclohexylmethyl)oxy]purine6-(cyclohexylmethoxy)-7H-purin-2-amine
Show more names
CS-2601NU2058>NU2058 ，S53162-aMino-6-purineNU2058, 10 mM in DMSO2-Amino-6-(cyclohexylmethoxy)purineO6-(CYCLOHEXYLMETHYL)GUANINE
MFCD05664734CHEMBL2698811H-Purin-2-amine, 6-(cyclohexylmethoxy)-2-amino-6-cyclohexylmethoxypurine1e1vO-CyclohexylmethylguanineO6-Cyclohexylmethylguanine1h1p
Database identifiers
- CAS
161058-83-9- PubChem CID
- 4564
- ChEMBL
CHEMBL269881- UNII
- 884MN6AR44
- EC Number
- 633-908-6
Properties
Computed structural properties
- XLogP
- 2.1
- Topological polar surface area
- 89.7 Ų
- Hydrogen bond donors
- 2
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 3
- Heavy atoms
- 18
- Formal charge
- 0
- Complexity
- 271
Experimental & physicochemical properties
DrugsPharmaceuticals -> Listed in ZINC15
Physicochemical properties
- Melting point
- 199 °C · 199°C(lit.)
- Boiling point
- 424.8 · 424.8±55.0 °C(Predicted)
- Density
- 1.52 · 1.52±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Keep in dark place,Sealed in dry,2-8°C
- solubility
- 22 mg/mL · DMSO: 22 mg/mL
- pka
- 7.36 · 7.36±0.20(Predicted)
- form
- powder to crystal
- color
- white
- λmax
- 281 nm · 281nm(MeOH)(lit.)
- InChI
- InChI=1S/C12H17N5O/c13-12-16-10-9(14-7-15-10)11(17-12)18-6-8-4-2-1-3-5-8/h7-8H,1-6H2,(H3,13,14,15,16,17)
- InChIKey
- MWGXGTJJAOZBNW-UHFFFAOYSA-N
- SMILES
- N1C2C(=NC(N)=NC=2OCC2CCCCC2)NC=1
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
GHS classification
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P261, P264, P264+P265, P271, P280, P302+P352, P304+P340, P305+P351+P338, P319, P321, P332+P317, P337+P317, P362+P364, P403+P233, P405, and P501 (click each P-code to see the statement)
Aggregated GHS information provided per 40 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- PPE
- dust mask type N95 (US), Eyeshields, Gloves
- wgk
- 3
- hs_code
- 2933.99.9000
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- hazard_code
- Xi
- safety_code
- 26-36/37
- Storage Class
- 11 - Combustible Solids
- target organs
- Respiratory system
- Hazard statements
- H315-H319-H335
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2STOT SE 3
- Precautionary statements
- P261-P264-P271-P280-P302+P352-P305+P351+P338
Chemistry & industry
Applications
DescriptionNU 2058 is an inhibitor of cyclin-dependent kinase 1 (Cdk1) and Cdk2 (IC50s = 7.0 and 17 μM, respectively). Increased Cdk activity is often associated with human tumors, and inhibitors of Cdks, including NU 2058, can arrest cell cycling in cancer cells in vitro.
UsesNU 2058 is an intermediate of NU 6140 (N925295), a cyclin-dependant kinase 2 inhibitor which demonstrates 10-36 fold selectivity against Cdk2-cyclin A. This selectivity induces cell-cycle arrest at the G2-M phase and potentiates the apoptotic effect of pacitaxel.
Suppliers77 total
梯希爱(上海)化成工业发展有限公司021-67121386 · [email protected]
上海阿拉丁生化科技股份有限公司400-6206333 13167063860 · [email protected]
武汉敬康恩生物医药科技有限公司13720134139 086-15871494362 13720134139 · [email protected]
杭州品高化工有限公司0571-87658025 · [email protected]
上海毕得医药科技股份有限公司400-1647117 13681763483 · [email protected]
湖北科乐精细化工有限公司027-59101668 19945030958 · [email protected]
北京索莱宝科技有限公司010-50973130 17801761073 · [email protected]
武汉易泰科技有限公司上海分公司18930552037 · [email protected]
上海晶抗生物工程有限公司021-54721350 13524668266 · [email protected]
欧利希（湖北）医药科技有限公司
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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