2-Thio-6-aminocytosine
Basic information
- CAS
1004-39-3- Standard SMILES
Nc1cc(N)[nH]c(=S)n1- InChIKey
QCAWOHUJKPKOMD-UHFFFAOYSA-N- Molecular formula
- C4H6N4S
- Average molar mass
- 142.19 g/mol
- Monoisotopic mass
- 142.03131738
Overview
structure in first source
Names & identifiers
- Preferred name
- 2-Thio-6-aminocytosine
- IUPAC
- 4,6-diamino-1H-pyrimidine-2-thione
- English name
- 4,6-Diamino-2-mercaptopyrimidine
- Molecular formula
- C4H6N4S
- Molecular weight
- 142.18
Names & synonyms
4,6-Diamino-2-mercaptopyrimidine1004-39-34,6-Diaminopyrimidine-2-thiol4,6-Diamino-2-thiopyrimidine2(1H)-Pyrimidinethione, 4,6-diamino-2-Mercapto-4,6-diaminopyrimidine4,6-Diamino-2-pyrimidinethiol4,6-diamino-1H-pyrimidine-2-thione4,6-Diaminopyrimidine-2(1H)-thione2-Thio-6-aminocytosine4,6-Diamino-2(1H)-pyrimidinethione0VP6I0FY3O
Show more names
AKOS USSH-4110073TIMTEC-BB SBB0075644,6-DiaMino-2-Mercapt6-AMINO-2-THIOCYTOSINELABOTEST-BB LT00847993THIO-4,6-DIAMINOPYRIMIDINE4,6-Diamino-2-thiopyrimdine
4,6-Diaminopyrimidine-2-thioneNSC 1586NSC-1586EINECS 213-721-2NSC 680831NSC-680831AI3-520924,6-Diamino-1,2-dihydro-2-thioxopyrimidine
Database identifiers
- CAS
1004-39-3- PubChem CID
- 1201482
- DTXSID
DTXSID8061395- ChEMBL
CHEMBL1868693- UNII
- 0VP6I0FY3O
- EC Number
- 213-721-2
- Nikkaji
- J116C
Properties
Computed structural properties
- XLogP
- -1.2
- Topological polar surface area
- 109 Ų
- Hydrogen bond donors
- 3
- Hydrogen bond acceptors
- 2
- Rotatable bonds
- 0
- Heavy atoms
- 9
- Formal charge
- 0
- Complexity
- 205
Physicochemical properties
- Melting point
- 300 °C · >300 °C(lit.)
- Boiling point
- 289.1 · 289.1±43.0 °C(Predicted)
- Density
- 1.78 · 1.78±0.1 g/cm3(Predicted)
- storage temp.
- 30 °C · Store below +30°C.
- solubility
- 1 M · 1 M NaOH: soluble2%
- pka
- 11.81 · 11.81±0.10(Predicted)
- form
- Solid
- color
- Pale Beige to Light Brown
- BRN
- 124937 · 124937
- Stability
- Hygroscopic
- InChI
- 1S/C4H6N4S/c5-2-1-3(6)8-4(9)7-2/h1H,(H5,5,6,7,8,9)
- InChIKey
- QCAWOHUJKPKOMD-UHFFFAOYSA-N
- SMILES
- S=[c]1[nH]c(cc(n1)N)N
- CAS DataBase Reference
- 1004 · 1004-39-3(CAS DataBase Reference)
- FDA UNII
- 0 VP6I0FY3O · 0VP6I0FY3O
- NIST Chemistry Reference
- 2 · 2-Thiol-4,6-diamino-pyrimidine(1004-39-3)
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 6 reports by companies from 3 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
Hazard information
Regulatory Information4,6-Diamino-2-pyrimidinethiol: Does not have an individual approval but may be used under an appropriate group standard
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
Safety data
- wgk
- 3
- tsca
- TSCA listed
- rtecs
- MB7660000
- hs_code
- 2933 59 95
- risk_code
- 36/37/38
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- safety_code
- 26-36/37/39
- Storage Class
- 11 - Combustible Solids
- Hazard statements
- H315-H319
- Hazard Classifications
- Eye Irrit. 2Skin Irrit. 2
- Precautionary statements
- P264-P280-P302+P352-P305+P351+P338-P332+P313-P337+P313
Chemistry & industry
Uses & manufacturing
General Manufacturing Information2(1H)-Pyrimidinethione, 4,6-diamino-: ACTIVE
Applications
Uses2-Thioadenosine derivatives have been known to exhibit several pharmacological activities such as platelet aggregation inhibition and coronary vasodilation.
General Description4,6-Diamino-2-mercaptopyrimidine hydrate on oxidation with hydrogen peroxide gives sulphinic acid.
Upstream & downstream products
Upstream raw materials
Related reactions
1 records
Compound notes
Loading…