1.0
2011-09-21 00:39:55 UTC
2015-07-21 06:58:00 UTC
FDB024103
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine
2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is involved in folate biosynthesis. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine is created from 2,5-Diaminopyrimidine nucleoside triphosphate by GTP cyclohydrolase I [EC:3.5.4.16]. 2,5-Diamino-6-(5'-triphosphoryl-3',4'-trihydroxy-2'-oxopentyl)-amino-4-oxopyrimidine can be converted into 2-Amino-4-hydroxy-6-(erythro-1,2,3-trihydroxypropyl)dihydropteridine
triphosphate by GTP cyclohydrolase I [EC:3.5.4.16]. GTP cyclohydrolase I [EC:3.5.4.16] can also be converted to 6-(3'-Triphosphoryl-1'-methylglyceryl)-7-methyl-7,8-dihydrobiopterin. [HMDB]
C9H18N5O14P3
513.1856
513.006309845
[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
[({5-[(2,5-diamino-6-oxo-3H-pyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy(hydroxy)phosphoryl)oxy(hydroxy)phosphoryl]oxyphosphonic acid
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)
ZJYBJXKSWQPKFW-UHFFFAOYSA-N
belongs to the class of organic compounds known as pentose phosphates. These are carbohydrate derivatives containing a pentose substituted by one or more phosphate groups.
Pentose phosphates
Organic compounds
Organic oxygen compounds
Organooxygen compounds
Carbohydrates and carbohydrate conjugates
Aromatic heteromonocyclic compounds
1,2-diols
Acyloins
Alpha-hydroxy ketones
Aminopyrimidines and derivatives
Azacyclic compounds
Beta-hydroxy ketones
Heteroaromatic compounds
Hydrocarbon derivatives
Hydropyrimidines
Monoalkyl phosphates
Monosaccharide phosphates
Organic oxides
Organopnictogen compounds
Primary amines
Pyrimidones
Secondary alcohols
Secondary alkylarylamines
Vinylogous amides
1,2-diol
Acyloin
Alcohol
Alkyl phosphate
Alpha-hydroxy ketone
Amine
Aminopyrimidine
Aromatic heteromonocyclic compound
Azacycle
Beta-hydroxy ketone
Carbonyl group
Heteroaromatic compound
Hydrocarbon derivative
Hydropyrimidine
Ketone
Monoalkyl phosphate
Monosaccharide phosphate
Organic nitrogen compound
Organic oxide
Organic phosphoric acid derivative
Organoheterocyclic compound
Organonitrogen compound
Organopnictogen compound
Pentose-5-phosphate
Phosphoric acid ester
Primary amine
Pyrimidine
Pyrimidone
Secondary alcohol
Secondary aliphatic/aromatic amine
Secondary amine
Vinylogous amide
Solid
logp
-0.86
logs
-1.90
solubility
6.42e+00 g/l
logp
-6.2
pka_strongest_acidic
0.89
pka_strongest_basic
3.72
iupac
[({[({5-[(2,5-diamino-6-oxo-3,6-dihydropyrimidin-4-yl)amino]-2,3-dihydroxy-4-oxopentyl}oxy)(hydroxy)phosphoryl]oxy}(hydroxy)phosphoryl)oxy]phosphonic acid
average_mass
513.1856
mono_mass
513.006309845
smiles
NC1=NC(=O)C(N)=C(NCC(=O)C(O)C(O)COP(O)(=O)OP(O)(=O)OP(O)(O)=O)N1
formula
C9H18N5O14P3
inchi
InChI=1S/C9H18N5O14P3/c10-5-7(13-9(11)14-8(5)18)12-1-3(15)6(17)4(16)2-26-30(22,23)28-31(24,25)27-29(19,20)21/h4,6,16-17H,1-2,10H2,(H,22,23)(H,24,25)(H2,19,20,21)(H4,11,12,13,14,18)
inchikey
ZJYBJXKSWQPKFW-UHFFFAOYSA-N
polar_surface_area
322.88
refractivity
105.24
polarizability
38.94
rotatable_bond_count
12
acceptor_count
16
donor_count
10
physiological_charge
-3
formal_charge
0
Pterine Biosynthesis
SMP00005
map00790
Specdb::CMs
9692
Specdb::CMs
39104
Specdb::NmrOneD
91752
Specdb::NmrOneD
91753
Specdb::NmrOneD
91754
Specdb::NmrOneD
91755
Specdb::NmrOneD
91756
Specdb::NmrOneD
91757
Specdb::NmrOneD
91758
Specdb::NmrOneD
91759
Specdb::NmrOneD
91760
Specdb::NmrOneD
91761
Specdb::NmrOneD
91762
Specdb::NmrOneD
91763
Specdb::NmrOneD
91764
Specdb::NmrOneD
91765
Specdb::NmrOneD
91766
Specdb::NmrOneD
91767
Specdb::NmrOneD
91768
Specdb::NmrOneD
91769
Specdb::NmrOneD
91770
Specdb::NmrOneD
91771
Specdb::MsMs
23150
Specdb::MsMs
23151
Specdb::MsMs
23152
Specdb::MsMs
29948
Specdb::MsMs
29949
Specdb::MsMs
29950
Specdb::MsMs
2759792
Specdb::MsMs
2759793
Specdb::MsMs
2759794
Specdb::MsMs
2945532
Specdb::MsMs
2945533
Specdb::MsMs
2945534
HMDB06823
Anatidae
Type 1
specific
Anatidae
8830
Beefalo
Type 1
specific
Bos taurus X Bison bison
297284
Bison
Type 1
specific
Bison bison
9901
Buffalo
Type 1
specific
Bubalus bubalis
89462
Cattle (Beef, Veal)
Type 1
specific
Bos taurus
9913
Chicken
Type 1
specific
Gallus gallus
9031
Columbidae (Dove, Pigeon)
Type 1
specific
Columbidae
8930
Deer
Type 1
specific
Cervidae
9850
Domestic goat
Type 1
specific
Capra aegagrus hircus
9925
Domestic pig
Type 1
specific
Sus scrofa domestica
9825
Elk
Type 1
specific
Cervus canadensis
1574408
Emu
Type 1
specific
Dromaius novaehollandiae
8790
European rabbit
Type 1
specific
Oryctolagus
9984
Greylag goose
Type 1
specific
Anser anser
8843
Guinea hen
Type 1
specific
Numida meleagris
8996
Horse
Type 1
specific
Equus caballus
9796
Mallard duck
Type 1
specific
Anas platyrhynchos
8839
Mountain hare
Type 1
specific
Lepus timidus
62621
Mule deer
Type 1
specific
Odocoileus
9871
Ostrich
Type 1
specific
Struthio camelus
8801
Pheasant
Type 1
specific
Phasianus colchicus
9054
Quail
Type 1
specific
Phasianidae
9005
Rabbit
Type 1
specific
Leporidae
9979
Rock ptarmigan
Type 1
specific
Lagopus muta
64668
Sheep (Mutton, Lamb)
Type 1
specific
Ovis aries
9940
Squab
Type 1
specific
Columba
8931
Turkey
Type 1
specific
Meleagris gallopavo
9103
Velvet duck
Type 1
specific
Melanitta fusca
371864
Wild boar
Type 1
specific
Sus scrofa
9823