Back to Search
Molecule
2,4-Pteridinediamine, 6,7-Bis(1-Methylethyl)-, Phosphate (1:1)
CAS: 84176-65-8 · C12H21N6O4P
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 84176-65-8
- Molecular Formula
- C12H21N6O4P
- Molecular Mass
- 344.31 g/mol
Identifiers
CAS Registry Number
84176-65-8
SMILES
CC(C)c1nc2nc(=N)[nH]c(N)c2nc1C(C)C.O=P(O)(O)O
InChI Key
YNQBQYASRYRNRY-UHFFFAOYSA-N
InChI
InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4)
Names and Synonyms
- 2,4-Pteridinediamine, 6,7-Bis(1-Methylethyl)-, Phosphate (1:1) Systematic Name
- 2,4-Pteridinediamine, 6,7-bis(1-methylethyl)-, phosphate (1:1) Synonym
- Pteridine, 2,4-diamino-6,7-diisopropyl-, phosphate Synonym
- NSC 98771 Synonym
- 2,4-Diamino-6,7-diisopropylpteridine Phosphate Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 344.31 g/mol | CAS Common Chemistry |
| 344.312 g/mol | RDKit | |
| Canonical SMILES | O=P(O)(O)O.N=1C(=NC(N)=C2N=C(C(=NC12)C(C)C)C(C)C)N | CAS Common Chemistry |
| InChI | InChI=1S/C12H18N6.H3O4P/c1-5(2)7-8(6(3)4)16-11-9(15-7)10(13)17-12(14)18-11;1-5(2,3)4/h5-6H,1-4H3,(H4,13,14,16,17,18);(H3,1,2,3,4) | CAS Common Chemistry |
| InChI Key | InChIKey=YNQBQYASRYRNRY-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 2,4-Pteridinediamine, 6,7-bis(1-methylethyl)-, phosphate (1:1) | CAS Common Chemistry |
| Heavy Atom Count | 23 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 6 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 2 | RDKit |
| Topological Polar Surface Area | 182.08999999999997 Ų | RDKit |
| 182.09 Ų | RDKit | |
| 178.45 Ų | chempirical lib | |
| LogP | 0.7327700000000001 | RDKit |
| 0.7328 | RDKit | |
| Molar Refractivity | 84.3917 cm³/mol | RDKit |
| Ring Count | 2 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.5 | RDKit |
| Exact Mass | 344.1361897819999 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 344.31 g/mol. Edit any field — others recompute live.
