1.0
2020-04-20 17:23:14 UTC
2020-04-21 18:02:11 UTC
FDB112166
Neopterin
C9H11N5O4
253.2147
253.081103865
2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one
2-amino-6-(1,2,3-trihydroxypropyl)-3H-pteridin-4-one
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
BMQYVXCPAOLZOK-UHFFFAOYSA-N
belongs to the class of organic compounds known as biopterins and derivatives. These are coenzymes containing a 2-amino-pteridine-4-one derivative. They are mainly synthesized in several parts of the body, including the pineal gland.
Biopterins and derivatives
Organic compounds
Organoheterocyclic compounds
Pteridines and derivatives
Pterins and derivatives
Aromatic heteropolycyclic compounds
Aminopyrimidines and derivatives
Aromatic alcohols
Azacyclic compounds
Heteroaromatic compounds
Hydrocarbon derivatives
Organic oxides
Organopnictogen compounds
Polyols
Primary alcohols
Primary amines
Pyrazines
Pyrimidones
Secondary alcohols
Vinylogous amides
Alcohol
Amine
Aminopyrimidine
Aromatic alcohol
Aromatic heteropolycyclic compound
Azacycle
Biopterin
Heteroaromatic compound
Hydrocarbon derivative
Organic nitrogen compound
Organic oxide
Organic oxygen compound
Organonitrogen compound
Organooxygen compound
Organopnictogen compound
Polyol
Primary alcohol
Primary amine
Pyrazine
Pyrimidine
Pyrimidone
Secondary alcohol
Vinylogous amide
logp
-1.75
logs
-1.61
solubility
6.26e+00 g/l
logp
-2.8
pka_strongest_acidic
9.99
pka_strongest_basic
-2.2
iupac
2-amino-6-(1,2,3-trihydroxypropyl)-3,4-dihydropteridin-4-one
average_mass
253.2147
mono_mass
253.081103865
smiles
NC1=NC2=C(N=C(C=N2)C(O)C(O)CO)C(=O)N1
formula
C9H11N5O4
inchi
InChI=1S/C9H11N5O4/c10-9-13-7-5(8(18)14-9)12-3(1-11-7)6(17)4(16)2-15/h1,4,6,15-17H,2H2,(H3,10,11,13,14,18)
inchikey
BMQYVXCPAOLZOK-UHFFFAOYSA-N
polar_surface_area
153.95
refractivity
60.11
polarizability
23.36
rotatable_bond_count
3
acceptor_count
8
donor_count
5
physiological_charge
0
formal_charge
0
Specdb::NmrTwoD
1506
Specdb::NmrOneD
1564
Specdb::NmrOneD
7782
Specdb::NmrOneD
7783
Specdb::NmrOneD
7784
Specdb::NmrOneD
7785
Specdb::NmrOneD
7786
Specdb::NmrOneD
7787
Specdb::NmrOneD
7788
Specdb::NmrOneD
7789
Specdb::NmrOneD
7790
Specdb::NmrOneD
7791
Specdb::NmrOneD
7792
Specdb::NmrOneD
7793
Specdb::NmrOneD
7794
Specdb::NmrOneD
7795
Specdb::NmrOneD
7796
Specdb::NmrOneD
7797
Specdb::NmrOneD
7798
Specdb::NmrOneD
7799
Specdb::NmrOneD
7800
Specdb::NmrOneD
7801
Specdb::MsMs
1190
Specdb::MsMs
1191
Specdb::MsMs
1192
Specdb::MsMs
7688
Specdb::MsMs
7689
Specdb::MsMs
7690
Specdb::MsMs
14360
Specdb::MsMs
14361
Specdb::MsMs
14362
Specdb::MsMs
2713513
Specdb::MsMs
2713514
Specdb::MsMs
2713515
Specdb::MsMs
2964462
Specdb::MsMs
2964463
Specdb::MsMs
2964464
Specdb::CMs
18899
Specdb::CMs
37799
Specdb::CMs
119808
Specdb::CMs
169710
Specdb::CMs
994577
Specdb::CMs
994578
Specdb::CMs
994579
Specdb::CMs
994580
Specdb::CMs
994581
Specdb::CMs
994582
Specdb::CMs
994583
Specdb::CMs
994584
Specdb::CMs
994585
Specdb::CMs
994586
Specdb::CMs
994587
Specdb::CMs
994588
Specdb::CMs
994589
Specdb::CMs
994590
Specdb::CMs
994591
Specdb::CMs
994592
Specdb::CMs
994593
Specdb::CMs
994594
Specdb::CMs
994595
Specdb::CMs
994596
Specdb::CMs
994597
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