Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB07649"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"(3R,4S)-1-[(4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl)methyl]-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyrrolopyrimidines. These are compounds containing a pyrrolopyrimidine moiety, which consists of a pyrrole ring fused to a pyrimidine.
Pyrrolopyrimidines
Organic Compounds
Heterocyclic Compounds
Pyrrolopyrimidines
Aminopyrimidines and Derivatives
Benzene and Substituted Derivatives
Substituted Pyrroles
Primary Aromatic Amines
Pyrrolidines
Secondary Alcohols
Tertiary Amines
Polyamines
Thioethers
aminopyrimidine
substituted pyrrole
primary aromatic amine
benzene
pyrimidine
pyrrole
pyrrolidine
tertiary amine
secondary alcohol
thioether
polyamine
primary amine
amine
alcohol
organonitrogen compound
logP
1.54
ALOGPS
logS
-3.8
ALOGPS
Water Solubility
5.51e-02 g/l
ALOGPS
logP
2.06
ChemAxon
IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
ChemAxon
Traditional IUPAC Name
(3R,4S)-1-({4-amino-5H-pyrrolo[3,2-d]pyrimidin-7-yl}methyl)-4-[(benzylsulfanyl)methyl]pyrrolidin-3-ol
ChemAxon
Molecular Weight
369.484
ChemAxon
Monoisotopic Weight
369.162331073
ChemAxon
SMILES
[H][C@]1(O)CN(CC2=CNC3=C2N=CN=C3N)C[C@]1([H])CSCC1=CC=CC=C1
ChemAxon
Molecular Formula
C19H23N5OS
ChemAxon
InChI
InChI=1S/C19H23N5OS/c20-19-18-17(22-12-23-19)14(6-21-18)7-24-8-15(16(25)9-24)11-26-10-13-4-2-1-3-5-13/h1-6,12,15-16,21,25H,7-11H2,(H2,20,22,23)/t15-,16+/m1/s1
ChemAxon
InChIKey
InChIKey=DIGGNILBPCEZIV-CVEARBPZSA-N
ChemAxon
Polar Surface Area (PSA)
91.06
ChemAxon
Refractivity
107.18
ChemAxon
Polarizability
40.51
ChemAxon
Rotatable Bond Count
6
ChemAxon
H Bond Acceptor Count
5
ChemAxon
H Bond Donor Count
3
ChemAxon
pKa (strongest acidic)
13.47
ChemAxon
pKa (strongest basic)
8.67
ChemAxon
Physiological Charge
1
ChemAxon
Number of Rings
4
ChemAxon
Bioavailability
1
ChemAxon
Rule of Five
true
ChemAxon
Ghose Filter
true
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
10067695
PubChem Substance
99444120
ChemSpider
8243235
PDB
DF9
BE0004031
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Escherichia coli O157:H7
# Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/10592235
unknown
5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
Nucleotide transport and metabolism
Catalyzes the irreversible cleavage of the glycosidic bond in both 5'-methylthioadenosine (MTA) and S- adenosylhomocysteine (SAH/AdoHcy) to adenine and the corresponding thioribose, 5'-methylthioribose and S-ribosylhomocysteine, respectively (By similarity)
mtnN
Cytoplasmic
None
4.9
24353.7
Escherichia coli O157:H7
GeneCards
mtnN
GenBank Gene Database
AE005174
GenBank Protein Database
12512676
UniProtKB
P0AF14
UniProt Accession
MTNN_ECO57
5'-methylthioadenosine nucleosidase
AdoHcy nucleosidase
MTA nucleosidase
MTA/SAH nucleosidase
MTAN
S-adenosylhomocysteine nucleosidase
SAH nucleosidase
SRH nucleosidase
>5'-methylthioadenosine/S-adenosylhomocysteine nucleosidase
MKIGIIGAMEEEVTLLRDKIENRQTISLGGCEIYTGQLNGTEVALLKSGIGKVAAALGAT
LLLEHCKPDVIINTGSAGGLAPTLKVGDIVVSDEARYHDADVTAFGYEYGQLPGCPAGFK
ADDKLIAAAEACIAELNLNAVRGLIVSGDAFINGSVGLAKIRHNFPQAIAVEMEATAIAH
VCHNFNVPFVVVRAISDVADQQSHLSFDEFLAVAAKQSSLMVESLVQKLAHG
>84 bp
ATGAAACGCATTAGCACCACCATTACCACCACCATCACCACCACCATCACCATTACCATT
ACCACAGGTAACGGTGCGGGCTGA
PF01048
PNP_UDP_1
function
hydrolase activity, acting on glycosyl bonds
function
hydrolase activity, hydrolyzing N-glycosyl compounds
function
catalytic activity
function
methylthioadenosine nucleosidase activity
function
adenosylhomocysteine nucleosidase activity
function
hydrolase activity
process
nucleoside metabolism
process
sulfur amino acid metabolism
process
physiological process
process
methionine metabolism
process
metabolism
process
cellular metabolism
process
amino acid metabolism
process
methionine salvage
process
amino acid and derivative metabolism
process
nucleoside catabolism
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
"
|
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object