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5,6-Diaminouracil
CAS: 3240-72-0 | C4H6N4O2
2D Structure
3D Structure
Loading 3D structure...
Basic Information
CAS Registry Number:
3240-72-0
Molecular Formula:
C4H6N4O2
Molecular Weight:
142.11799999999997 g/mol
Names and Synonyms:
5,6-Diaminouracil
2,4-Dihydroxy-5,6-diaminopyrimidine
2,6-Dihydroxy-4,5-diaminopyrimidine
4,5-Diaminouracil
4,5-Diamino-2,6-dihydroxypyrimidine
5,6-Diamino-2,4-dihydroxypyrimidine
5,6-Diaminouracil
5,6-Diamino-2,4(1H,3H)-pyrimidinedione
Uracil, 5,6-diamino-
2,4(1H,3H)-Pyrimidinedione, 5,6-diamino-
Identifiers:
SMILES:
Nc1nc(O)nc(O)c1N
InChI:
InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10)
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
Shift (ppm) | Multiplicity | Integration | Assignment |
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200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
Shift (ppm) | DEPT | Assignment |
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Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
All Properties
Comprehensive physical and chemical properties
Molecular
Property | Value | Source |
---|---|---|
Molecular Weight | 142.11799999999997 g/mol | RDKit |
Exact
Property | Value | Source |
---|---|---|
Exact Molecular Weight | 142.049075432 g/mol | RDKit |
Heavy
Property | Value | Source |
---|---|---|
Heavy Atom Count | 10 count | RDKit |
Hydrogen
Property | Value | Source |
---|---|---|
Hydrogen Bond Acceptors | 6 count | RDKit |
Hydrogen Bond Donors | 4 count | RDKit |
Rotatable
Property | Value | Source |
---|---|---|
Rotatable Bonds | 0 count | RDKit |
Aromatic
Property | Value | Source |
---|---|---|
Aromatic Ring Count | 1 count | RDKit |
Topological
Property | Value | Source |
---|---|---|
Topological Polar Surface Area | 118.28 Ų | RDKit |
Physical Properties
Property | Value | Source |
---|---|---|
LogP | -0.9478000000000004 | RDKit |
molecular_mass | 142.12 g/mol | Legacy Database |
cas-canonical-smile | O=C1NC(=O)C(N)=C(N)N1 None | Legacy Database |
cas-inchi | InChI=1S/C4H6N4O2/c5-1-2(6)7-4(10)8-3(1)9/h5H2,(H4,6,7,8,9,10) None | Legacy Database |
cas-inchi-key | InChIKey=BBTNLADSUVOPPN-UHFFFAOYSA-N None | Legacy Database |
cas-melting-point | >300 °C None | Legacy Database |
cas-name | 5,6-Diaminouracil None | Legacy Database |
Molar
Property | Value | Source |
---|---|---|
Molar Refractivity | 34.1864 | RDKit |