Basic information
- CAS
109947-70-8- Standard SMILES
CN1N=C(N)c2nn([C@@H]3O[C@H](CO)[C@@H](O)[C@H]3O)c3ncnc1c23- InChIKey
QQTLSGPMECXWPS-BFAGERDPSA-N- Molecular formula
- C12H15N7O4
- Average molar mass
- 321.29 g/mol
- Monoisotopic mass
- 321.11855199
Overview
structure given in first source
Names & identifiers
- Preferred name
- 8-Amino-6(N)-methyl-2-ribofuranosyl-1,2,3,5,6,7-hexaazaacenaphthylene
- IUPAC
- (2R,3R,4S,5R)-2-(11-amino-9-methyl-2,3,5,7,9,10-hexazatricyclo[6.3.1.04,12]dodeca-1,4(12),5,7,10-pentaen-3-yl)-5-(hydroxymethyl)oxolane-3,4-diol
- English name
- 8-amino-6(N)-methyl-2-ribofuranosyl-1,2,3,5,6,7-hexaazaacenaphthylene
- Molecular formula
- C12H15N7O4
- Molecular weight
- 321.29
Names & synonyms
8-Amrha7-Aza-tcn109947-70-88-Amino-6(N)-methyl-2-ribofuranosyl-1,2,3,5,6,7-hexaazaacenaphthyleneDTXSID201490818-Amino-6-N-methyl-2-(beta-D-ribofuranosyl)-1,2,3,5,6,7-hexaazaacenaphthyleneRefChem:106895DTXCID20715721,2,3,5,6,7-Hexaazaacenaphthylen-8-amine, 2,6-dihydro-6-methyl-2-beta-D-ribofuranosyl-6-Methyl-2-beta-D-ribofuranosyl-2,6-dihydro-1,2,3,5,6,7-hexaazaacenaphthylen-8-amine1,2,3,5,6,7-Hexaazaacenaphthylen-8-amine, 2,6-dihydro-6-methyl-2-β-D-ribofuranosyl- (9CI)
Database identifiers
- CAS
109947-70-8- PubChem CID
- 130613
- DTXSID
DTXSID20149081- Nikkaji
- J358.543C
Properties
Computed structural properties
- XLogP
- -1.7
- Topological polar surface area
- 155 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 9
- Rotatable bonds
- 2
- Heavy atoms
- 23
- Formal charge
- 0
- Complexity
- 508
Physicochemical properties
- Melting point
- 280 · 280-281 °C
- Boiling point
- 717.202 · 717.202±70.00 °C(Press: 760.00 Torr)(predicted)
- Density
- 2.194 · 2.194±0.14 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 12.88 · 12.880±0.70(predicted)
Chemistry & industry
Suppliers1 total
CHEMICAL LAND21[email protected]
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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