(5'-(Tryptaminocarbonyl)-2'-deoxyribofuranosyl)thymine
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Basic information
- CAS
76500-11-3- Standard SMILES
Cc1cn([C@H]2C[C@H](O)[C@@H](C(=O)NCCc3c[nH]c4ccccc34)O2)c(=O)[nH]c1=O- InChIKey
DILDXMFFZQNCPJ-BBWFWOEESA-N- Molecular formula
- C20H22N4O5
- Average molar mass
- 398.4 g/mol
- Monoisotopic mass
- 398.15901982
Overview
model cpd for study of interaction between indole and thymine rings; structure given in first source
Names & identifiers
- Preferred name
- (5'-(Tryptaminocarbonyl)-2'-deoxyribofuranosyl)thymine
- IUPAC
- (2S,3S,5R)-3-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxamide
- English name
- (5'-(tryptaminocarbonyl)-2'-deoxyribofuranosyl)thymine
- Molecular formula
- C20H22N4O5
- Molecular weight
- 398.41
Names & synonyms
5-Tctd76500-11-3(5'-(Tryptaminocarbonyl)-2'-deoxyribofuranosyl)thyminebeta-D-erythro-Pentofuranuronamide, 1,2-dideoxy-1-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-N-(2-(1H-indol-3-yl)ethyl)-RefChem:69577(2S,3S,5R)-3-hydroxy-N-[2-(1H-indol-3-yl)ethyl]-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolane-2-carboxamideβ-D-erythro-Pentofuranuronamide, 1,2-dideoxy-1-(3,4-dihydro-5-methyl-2,4-dioxo-1(2H)-pyrimidinyl)-N-[2-(1H-indol-3-yl)ethyl]-
Database identifiers
- CAS
76500-11-3- PubChem CID
- 196470
Properties
Computed structural propertiesFilling in
- XLogP
- 1.1
- Topological polar surface area
- 124 Ų
- Hydrogen bond donors
- 4
- Hydrogen bond acceptors
- 5
- Rotatable bonds
- 5
- Heavy atoms
- 29
- Formal charge
- 0
- Complexity
- 711
Physicochemical properties
- Density
- 1.433 · 1.433±0.06 g/cm3(Temp: 25 °C; Press: 760 Torr)(predicted)
- pka
- 9.638 · 9.638±0.10(predicted)
Related reactions
0 records
No reaction records under the current filter.
Compound notes
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