Basic information
- CAS
16754-80-6- Standard SMILES
OCC1OC(n2ccc3c(Cl)ncnc32)C(O)C1O- InChIKey
BFDDOTZWMOKUCD-UHFFFAOYSA-N- Molecular formula
- C11H12ClN3O4
- Average molar mass
- 285.68 g/mol
- Monoisotopic mass
- 285.0516336
Names & identifiers
- Preferred name
- 2-(4-Chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- IUPAC
- 2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- English name
- 6-Chloro-7-deazapurine-b-D-riboside
- Molecular formula
- C11H12ClN3O4
- Molecular weight
- 285.68
Names & synonyms
6-Chloro-7-deazapurine-a-D-ribosideNSC1011614-chloro-7-pentofuranosyl-7h-pyrrolo[2,3-d]pyrimidine2-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)oxolane-3,4-diolNCIOpen2_006812DTXSID80937345120401-32-3NSC-101161PD1651342-(4-chloropyrrolo[2,3-d]pyrimidin-7-yl)-5-(hydroxymethyl)tetrahydrofuran-3,4-diolNBPPNSC 101161
Show more names
6-Deamino-6-chlorotubercidin6-Chloro-7-deazapurine-b-D-riboside6-Chloro-7-deazapurine-β-D-riboside6-CHLORO-7-DEAZAPURINE-SS-D-RIBOSIDE6-Chloro-7-deazapurine-9--D-ribofuranose6-Chloro-7-deazapurine-9-b-D-ribofuranose6-Chloro-7-deazapurine-9-β-D-ribofuranose6-Chloro-9-(D-ribofuranosyl)-7-deazapurine
Database identifiers
Properties
Computed structural properties
- XLogP
- 0
- Topological polar surface area
- 101 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 6
- Rotatable bonds
- 2
- Heavy atoms
- 19
- Formal charge
- 0
- Complexity
- 337
Physicochemical properties
- Melting point
- 160 · 160-162°C
- Boiling point
- 591.4 · 591.4±50.0 °C(Predicted)
- Density
- 1.87 · 1.87±0.1 g/cm3(Predicted)
- storage temp.
- 2 · Inert atmosphere,2-8°C
- solubility
- DMSO (Slightly), Methanol (Slightly)
- form
- Solid
- pka
- 12.39 · 12.39±0.70(Predicted)
- color
- White to Off-White
- InChI
- InChI=1/C11H12ClN3O4/c12-9-5-1-2-15(10(5)14-4-13-9)11-8(18)7(17)6(3-16)19-11/h1-2,4,6-8,11,16-18H,3H2/t6-,7-,8-,11-/s3
- InChIKey
- BFDDOTZWMOKUCD-LDBHYCKRNA-N
- SMILES
- N1(C=CC2C(Cl)=NC=NC1=2)[C@H]1[C@H](O)[C@H](O)[C@@H](CO)O1 |&1:10,11,13,15,r|
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 315 · H315-H317-H319-H335
- Precautionary statements
- 261 · P261-P280-P305+P351+P338
Safety & regulation
Safety information is for reference only and does not replace the supplier’s Safety Data Sheet (SDS), applicable regulations, or professional assessment.
Safety data
- hs_code
- 29349990
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H315-H317-H319-H335
- Precautionary statements
- P261-P280-P305+P351+P338
Chemistry & industry
Applications
UsesAn adenosine kinase inhibitor.
Upstream & downstream products
Downstream products
Suppliers70 total
Career Henan Chemica Co+86-0371-86658258 +86-13203830695 · [email protected]
上海康恩博科技有限公司（科小研试剂）400-1388-521 17673770086 · [email protected]
浙江珲达生物科技有限公司0571-89903022 18679456698 · [email protected]
北京炎礼生物科技有限公司18600731423 · [email protected]
南京百芙利科技有限责任公司25-25-58740604 15951658055 · [email protected]
宁波亿诺化学品有限公司86-574-27787657 · [email protected]
攀纳燊（河南）医药科学技术有限公司0371-65325800 13700860222 · [email protected]
Young Lively PharminBlock Co.,Ltd18600731423 · [email protected]
杭州辅润医药科技有限公司15658004993 · [email protected]
Related reactions
1 records
Compound notes
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