Basic information
- CAS
13230-99-4- Standard SMILES
O=c1ncc2[nH]c(=O)[nH]c2[nH]1- InChIKey
PRUGQYWGIVNHEM-UHFFFAOYSA-N- Molecular formula
- C5H4N4O2
- Average molar mass
- 152.11 g/mol
- Monoisotopic mass
- 152.03342538
Names & identifiers
- Preferred name
- 7,9-Dihydro-2H-purine-2,8(3H)-dione
- IUPAC
- 7,9-dihydro-3H-purine-2,8-dione
- English name
- 7,9-dihydro-3H-purine-2,8-dione
- Molecular formula
- C5H4N4O2
- Molecular weight
- 152.11
Names & synonyms
13230-99-47,9-Dihydro-2H-purine-2,8(3H)-dione1H-Purine-2,8(3H,7H)-dioneDTXSID70157474RefChem:1074281DTXCID10799657,9-dihydro-3H-purine-2,8-dione51953-28-751953-29-852011-66-2Purine-2,8-diol3,7,8,9-tetrahydro-2H-purine-2,8-dione
Show more names
2,8-Dihydroxypurine9H-Purine-2,8-diolDIHYDROXYPURINE2-Hydroxy-7,9-dihydro-8H-purin-8-one8-Hydroxy-1,7-dihydro-2H-purin-2-one8-Hydroxy-3,9-dihydro-2H-purin-2-one2H-Purine-2,8(3H)-dione, 7,9-dihydro-purine, 2,8-dihydroxy-
Database identifiers
- CAS
13230-99-4- PubChem CID
- 83251
- DTXSID
DTXSID70157474- Nikkaji
- J2.158.630G
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 82.6 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 11
- Formal charge
- 0
- Complexity
- 304
Physicochemical properties
- Melting point
- 330 °C · 330 °C (decomp)
- Density
- 2.19 · 2.19±0.1 g/cm3(Predicted)
- storage temp.
- 2 · 2-8°C
- pka
- 9.67 · 9.67±0.20(Predicted)
Chemistry & industry
Suppliers6 total
上海科斯克尔医药科技有限公司00000000 15021108835 · [email protected]
Shanxi Tihondan Pharmaceutical Technology Co., Ltd+8618235132063 · [email protected]
苏州键合化学试剂有限公司0512-69561983 13914027025 · [email protected]
上海源叶生物科技有限公司18916372613 · [email protected]
上海书亚医药科技有限公司400-685-9117 · [email protected]
苏州美诺医药科技有限公司0512-69561983 13914027025 · [email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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