Local view for "http://wifo5-04.informatik.uni-mannheim.de/drugbank/resource/drugs/DB03845"
| Predicate | Value (sorted: default) |
|---|---|
| rdfs:label |
"P1-(5'-Adenosyl)P5-(5'-(3'azido-3'-Deoxythymidyl))Pentaphosphate"
|
| rdf:type | |
| drugbank:description |
"
experimental
This compound belongs to the pyrimidine 2',3'-dideoxyribonucleoside polyphosphates. These are pyrimidine nucleotides with polyphosphate (with 4 or more phosphate) group linked to the ribose moiety lacking an hydroxyl group at positions 2 and 3.
Pyrimidine 2',3'-dideoxyribonucleoside Polyphosphates
Organic Compounds
Organooxygen Compounds
Carbohydrates and Carbohydrate Conjugates
Glycosyl Compounds
Purine Nucleosides and Analogues
Pentose Phosphates
Pyrimidine Nucleosides and Analogues
Monosaccharide Phosphates
Organic Pyrophosphates
Purines and Purine Derivatives
Aminopyrimidines and Derivatives
Pyrimidones
Primary Aromatic Amines
N-substituted Imidazoles
Organophosphate Esters
Hydropyrimidines
Organic Phosphoric Acids
Tetrahydrofurans
Oxolanes
Organic Azides
Secondary Alcohols
1,2-Diols
Polyamines
Ethers
pentose-5-phosphate
pentose phosphate
organic pyrophosphate
monosaccharide phosphate
pentose monosaccharide
purine
imidazopyrimidine
aminopyrimidine
pyrimidone
n-substituted imidazole
organic phosphate
hydropyrimidine
monosaccharide
phosphoric acid ester
pyrimidine
primary aromatic amine
tetrahydrofuran
imidazole
oxolane
azole
secondary alcohol
azide
1,2-diol
ether
polyamine
organonitrogen compound
alcohol
amine
primary amine
logP
1.37
ALOGPS
logS
-1.4
ALOGPS
Water Solubility
3.98e+01 g/l
ALOGPS
logP
-6.1
ChemAxon
IUPAC Name
(R)-{[(S)-{[(S)-{[(S)-([(2S,3R,4R,5R)-5-(6-amino-9H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxy}phosphinato]oxy}phosphinato]oxy}({[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxy})phosphinate
ChemAxon
Traditional IUPAC Name
(R)-[(S)-[(S)-[(S)-([(2S,3R,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl phosphonato)]oxyphosphinato]oxyphosphinato]oxy[(S)-([(2S,3S,5S)-3-azido-5-(5-methyl-2,4-dioxo-3H-pyrimidin-1-yl)oxolan-2-yl]methyl phosphonato)]oxyphosphinate
ChemAxon
Molecular Weight
911.3272
ChemAxon
Monoisotopic Weight
910.975470062
ChemAxon
SMILES
CC1=CN([C@@H]2C[C@H](N=[N+]=[N-])[C@@H](CO[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@]([O-])(=O)O[P@@]([O-])(=O)O[P@@]([O-])(=O)OC[C@@H]3O[C@H]([C@H](O)[C@H]3O)N3C=NC4=C3N=CN=C4N)O2)C(=O)NC1=O
ChemAxon
Molecular Formula
C20H24N10O22P5
ChemAxon
InChI
InChI=1S/C20H29N10O22P5/c1-8-3-29(20(34)26-18(8)33)12-2-9(27-28-22)10(47-12)4-45-53(35,36)49-55(39,40)51-57(43,44)52-56(41,42)50-54(37,38)46-5-11-14(31)15(32)19(48-11)30-7-25-13-16(21)23-6-24-17(13)30/h3,6-7,9-12,14-15,19,31-32H,2,4-5H2,1H3,(H,35,36)(H,37,38)(H,39,40)(H,41,42)(H,43,44)(H2,21,23,24)(H,26,33,34)/p-5/t9-,10+,11-,12-,14-,15+,19+/m0/s1
ChemAxon
InChIKey
InChIKey=QNIWSXQXLJIUJW-HCYMPCJFSA-I
ChemAxon
Polar Surface Area (PSA)
463.41
ChemAxon
Refractivity
169.88
ChemAxon
Polarizability
70.46
ChemAxon
Rotatable Bond Count
17
ChemAxon
H Bond Acceptor Count
22
ChemAxon
H Bond Donor Count
4
ChemAxon
pKa (strongest acidic)
0.41
ChemAxon
pKa (strongest basic)
5
ChemAxon
Physiological Charge
-5
ChemAxon
Number of Rings
5
ChemAxon
Bioavailability
0
ChemAxon
MDDR-Like Rule
true
ChemAxon
PubChem Compound
46936803
PubChem Substance
46505090
PDB
Z5A
BE0001221
Thymidylate kinase
Human
# Overington JP, Al-Lazikani B, Hopkins AL: How many drug targets are there? Nat Rev Drug Discov. 2006 Dec;5(12):993-6. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17139284
# Imming P, Sinning C, Meyer A: Drugs, their targets and the nature and number of drug targets. Nat Rev Drug Discov. 2006 Oct;5(10):821-34. "Pubmed":http://www.ncbi.nlm.nih.gov/pubmed/17016423
unknown
Thymidylate kinase
Nucleotide transport and metabolism
Catalyzes the conversion of dTMP to dTDP
DTYMK
2q37.3
None
8.49
23820.0
Human
HUGO Gene Nomenclature Committee (HGNC)
HGNC:3061
GenAtlas
DTYMK
GeneCards
DTYMK
GenBank Gene Database
X54729
GenBank Protein Database
37206
UniProtKB
P23919
UniProt Accession
KTHY_HUMAN
dTMP kinase
EC 2.7.4.9
>Thymidylate kinase
MAARRGALIVLEGVDRAGKSTQSRKLVEALCAAGHRAELLRFPERSTEIGKLLSSYLQKK
SDVEDHSVHLLFSANRWEQVPLIKEKLSQGVTLVVDRYAFSGVAFTGAKENFSLDWCKQP
DVGLPKPDLVLFLQLQLADAAKRGAFGHERYENGAFQERALRCFHQLMKDTTLNWKMVDA
SKSIEAVHEDIRVLSEDAIRTATEKPLGELWK
>636 bp
ATGGCGGCCCGGCGCGGGGCTCTCATAGTGCTGGAGGGCGTGGACCGCGCCGGGAAGAGC
ACGCAGAGCCGCAAGCTGGTGGAAGCGCTGTCGCGCGGGCCACCGCCCGAACTGCTCCGG
TTCCCGGAAAGATCAACTGAAATCGGCAAACTTCTGAGTTCCTACTTGCAAAAGAAAAGT
GACGTGGAGGATCACTCGGTGCACCTGCTTTTTTCTGCAAATCGCTGGGAACAAGTGCCG
TTAATTAAGGAAAAGTTGAGCCAGGGCGTGACCCTCGTCGTGGACAGATACGCATTTTCT
GGTGTGGCCTTCACCGGTGCCAAGGAGAATTTTTCCCTAGACTGGTGTAAACAGCCAGAC
GTGGGCCTTCCCAAACCCGACCTGGTCCTGTTCCTCCAGTTACAGCTGGCGGATGCTGCC
AAGCGGGGAGCGTTTGGCCATGAGCGCTATGAGAACGGGGCTTTCCAGGAGCGGGCGCTC
CGGTGTTTCCACCAGCTCATGAAAGACACGACTTTGAACTGGAAGATGGTGGATGCTTCC
AAAAGACTCGAAGCTGTCCATGAGGAACTCCGCGTGCTCTCTGAGGACGCCATCCGCACT
GCCACAGAGAAGCCGCTGGGGGAGCTATGGAAGTGA
PF02223
Thymidylate_kin
function
catalytic activity
function
phosphotransferase activity, phosphate group as acceptor
function
nucleotide binding
function
thymidylate kinase activity
function
purine nucleotide binding
function
adenyl nucleotide binding
function
transferase activity
function
ATP binding
function
transferase activity, transferring phosphorus-containing groups
function
binding
process
nucleotide metabolism
process
pyrimidine nucleotide metabolism
process
metabolism
process
pyrimidine nucleotide biosynthesis
process
cellular metabolism
process
pyrimidine nucleoside triphosphate biosynthesis
process
pyrimidine deoxyribonucleoside triphosphate biosynthesis
process
dTTP biosynthesis
process
pyrimidine nucleoside diphosphate biosynthesis
process
pyrimidine deoxyribonucleoside diphosphate biosynthesis
process
nucleobase, nucleoside, nucleotide and nucleic acid metabolism
process
dTDP biosynthesis
process
physiological process
"
|
| owl:sameAs |
All properties reside in the graph file:///home/swish/src/ClioPatria/guidelines3/drugbank_small.nt
The resource does not appear as an object