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2'-Deoxy-5'-O-DMT-adenosine

CAT: 0926-ND57357-01Size: 0.5 gDry Ice: NoHazardous: No
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CAT#:0926-ND57357-01Size:0.5 g
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CAS Number
17331-22-5
Synonyms
DMT-dA
MDL Number
MFCD00063378
Smiles
COC1=CC=C (C=C1) C (C2=CC=CC=C2) (C3=CC=C (C=C3) OC) OC[C@@H]4[C@H] (C[C@@H] (O4) N5C=NC6=C (N=CN=C65) N) O
Molecular Formula
C31H31N5O5
Molecular Weight
553.61 g/mol
Controlled
No

Chemical Information

ST055622
CAS Number17331-22-5
PubChem CID3937002
IUPAC Name5-(6-aminopurin-9-yl)-2-[[bis(4-methoxyphenyl)-phenylmethoxy]methyl]oxolan-3-ol
Molecular FormulaC31H31N5O5
Molecular Weight553.6
XLogP4.1
Topological Polar Surface Area127
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Heavy Atom Count41
Formal Charge0
Complexity793
SMILES
COC1=CC=C(C=C1)C(C2=CC=CC=C2)(C3=CC=C(C=C3)OC)OCC4C(CC(O4)N5C=NC6=C(N=CN=C65)N)O
InChI
InChI=1S/C31H31N5O5/c1-38-23-12-8-21(9-13-23)31(20-6-4-3-5-7-20,22-10-14-24(39-2)15-11-22)40-17-26-25(37)16-27(41-26)36-19-35-28-29(32)33-18-34-30(28)36/h3-15,18-19,25-27,37H,16-17H2,1-2H3,(H2,32,33,34)
InChIKey
HOVSZVKDFBLXOB-UHFFFAOYSA-N
Chemical Structure
2D Structure
2D structure of ST055622
CAS: 17331-22-5
CID: 3937002
Formula: C31H31N5O5
MW: 553.6
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight553.6
XLogP34.1
Hydrogen Bond Donor Count2
Hydrogen Bond Acceptor Count9
Rotatable Bond Count9
Exact Mass553.23251911
Monoisotopic Mass553.23251911
Topological Polar Surface Area127 Ų
Heavy Atom Count41
Formal Charge0
Complexity793
Isotope Atom Count0
Defined Atom Stereocenter Count0
Undefined Atom Stereocenter Count3
Defined Bond Stereocenter Count0
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

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