Chemical Properties of 1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl- (CAS 2879-16-5)

1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-

InChI
InChI=1S/C8H10N4O3/c1-11-6-5(9-4(3-13)10-6)7(14)12(2)8(11)15/h13H,3H2,1-2H3,(H,9,10)
InChI Key
GHYKZCOUOKEWNN-UHFFFAOYSA-N
Formula
C8H10N4O3
SMILES
Cn1c(=O)c2[nH]c(CO)nc2n(C)c1=O
Molecular Weight1
210.19
CAS
2879-16-5
Other Names
  • Theophylline, 8-(hydroxymethyl)-
  • 1H-purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8phenylmethyl)-
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Physical Properties

Property Value Unit Source
ω 0.8601 Relay (1.0) Calculated Property
ΔfG° 13.36 kJ/mol Relay (1.0-beta) Calculated Property
ΔfH°gas -392.19 kJ/mol Relay (1.0) Calculated Property
ΔvapH° 117.05 kJ/mol Relay (1.0) Calculated Property
IE 8.33 eV Relay (1.0) Calculated Property
log10WS -0.24 Relay (1.0) Calculated Property
logPoct/wat -2.029 Crippen Calculated Property
McVol 142.190 ml/mol McGowan Calculated Property
Pc 4195.63 kPa Relay (1.0-beta) Calculated Property
Tboil 629.51 K Relay (1.0) Calculated Property
Tc 975.81 K Relay (1.0) Calculated Property
Tfus 542.27 K Relay (1.0) Calculated Property
Vc 0.558 m3/kmol Relay (1.0) Calculated Property

Similar Compounds

1H-Purine-2,6-dione, 3,7-dihydro-1,3-dimethyl-8-(phenylmethyl)-. 1,3,8-trimethyl-7-(2-methylpropyl)purine-2,6-dione. 7-butyl-1,3,8-trimethylpurine-2,6-dione. 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-. Xanthine, 1-(5'-hydroxyhexyl)-3-methyl-7-propyl, TMS. Adenosine, 2'-deoxy-N-(trimethylsilyl)-3'-O-(trimethylsilyl)-, 5'-[bis(trimethylsilyl) phosphate]. 1-[[4-(1,3-benzothiazol-2-yl)phenyl]methyl-ethoxyphosphoryl]pyrrolidin-2-one. Xanthine, 1-(5'-hydroxyhexyl)-3,7-dimethyl, TMS. 1H-Indole-3-ethanol, 2-(5-ethenyl-1-azabicyclo[2.2.2]oct-2-yl)-, [1S-(1«alpha»,2«alpha»,4«alpha»,5«beta»)]-. 2'-Deoxyadenosine, 3',5',N6-tris(O-TMTBSi). Uridine, 2'-O-acetyl, 3',5'-bis-O-TBDMS. Adenosine, N-(trimethylsilyl)-2',3'-bis-O-(trimethylsilyl)-, 5'-[bis(trimethylsilyl) phosphate]. Uridine, 2'-O-TBDMS, 3'-O-acetyl, 5'-O-TBDMS. Uridine, 2'-O-TBDMS, 3',5'-bis-O-acetyl. Uridine, 2',3'-bis-O-acetyl, 5'-O-TBDMS.

Find more compounds similar to 1H-Purine-2,6-dione, 3,7-dihydro-8-(hydroxymethyl)-1,3-dimethyl-.

Sources

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