N-[(Diaminomethylidene)carbamoyl]pentofuranosylamine--2,4,6-trinitrophenol (1/1)
Basic information
- CAS
4336-46-3- Standard SMILES
NC(N)=NC(=O)NC1OC(CO)C(O)C1O.O=[N+]([O-])c1cc([N+](=O)[O-])c(O)c([N+](=O)[O-])c1- InChIKey
RTONSOUBEUPEOS-UHFFFAOYSA-N- Molecular formula
- C13H17N7O12
- Average molar mass
- 463.31 g/mol
- Monoisotopic mass
- 463.093519
Names & identifiers
- Preferred name
- N-[(Diaminomethylidene)carbamoyl]pentofuranosylamine--2,4,6-trinitrophenol (1/1)
- IUPAC
- 1-(diaminomethylidene)-3-[3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]urea;2,4,6-trinitrophenol
- English name
- 1-(DiaMinoMethylene)-3-(beta-D-ribofuranosyl)urea Picrate
- Molecular formula
- C7H14N4O5.C6H3N3O7
- Molecular weight
- 463.31
Names & synonyms
NSC232826DTXSID30310846AKOS025243783DA-30648SY028967N-[(Diaminomethylidene)carbamoyl]pentofuranosylamine--2,4,6-trinitrophenol (1/1)PubChem ID: 86222880Azacitidine Impurity 1 PicrateAzacitidine Related Compound C Picrate1-b-D-Ribofuranosyl-3-guanylurea picrate1-β-D-Ribofuranosyl-3-guanylurea PicrateAzacitidine Related Compound C as Picrate
Show more names
Azacitidine USP Related Compound C as Picrate1-(Diaminomethylene)-3-β-D-rib uranosyl-urea Picrate1-(Diaminomethylene)-3-β-D-ribofuranosyl-urea Picrate1-(Diaminomethylene)-3-b-D-ribofuranosyl-urea Picrate
Database identifiers
- CAS
4336-46-3- PubChem CID
- 314595
- DTXSID
DTXSID30310846
Properties
Computed structural properties
- Topological polar surface area
- 321 Ų
- Hydrogen bond donors
- 7
- Hydrogen bond acceptors
- 12
- Rotatable bonds
- 2
- Heavy atoms
- 32
- Formal charge
- 0
- Complexity
- 584
Physicochemical properties
- Melting point
- 172 · 172-174 °C
- storage temp.
- -20 °C · Hygroscopic, -20°C Freezer, Under inert atmosphere
- solubility
- DMSO (Slightly), Methanol (Slightly, Sonicated)
- form
- Solid
- color
- Pale Yellow to Yellow
- Stability
- Hygroscopic
- FDA UNII
- 5 RTE43JBR · N5RTE43JBR
- Symbol(GHS)
- 7 · GHS07
- Signal word
- Warning
- Hazard statements
- 302 · H302-H315
- Precautionary statements
- 264 · P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
- HS Code
- 2933690000 · 2933690000
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
- 2933690000
- Signal word
- Warning
- Symbol(GHS)
- GHS07
- Hazard statements
- H302-H315
- Precautionary statements
- P264-P270-P301+P312-P330-P501-P264-P280-P302+P352-P321-P332+P313-P362
Chemistry & industry
Applications
Uses1-(Diaminomethylene)-3-β-D-ribofuranosyl-urea Picrate is a related compound of Azacitidine, a DNA metnyltransferase (DNMT) inhibitor for treating myelodysplastic syndromes (MDS).
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Compound notes
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