Molecular formula
C27H35N9O15P2S

SMILES
CC1=CC2=C(C=C1CS)N(C3=NC(=O)NC(=O)[C@H]3N2)C[C@@H]([C@@H]([C@@H](COP(=O)(O)OP(=O)(O)OC[C@@H]4[C@H]([C@H]([C@@H](O4)N5C=NC6=C(N=CN=C65)N)O)O)O)O)O

Fragrance
Odorless	84.26%
Savory	26.6%
Cooling	18.91%
Cooked	18.6%
Meaty	17.99%
Milky	17.69%
Bitter	16.67%
Sweet	13.83%
Clean	13.74%
Roasted	12.44%

 

Flavor
Bitter	77.64%
Odorless	53.72%
Bland	35.74%
Very mild	25.07%
Sweet-like	24.6%
Mild	21.18%
Yeast	19.4%
Nitrile	18.95%
Cedarleaf	18.63%
Scallion	18.18%

 

Odor impact est.
Odorless

XLogP3-AA
-5.2

pKa est.
3.76 (weak acid)

Molecular weight
819.6 g/mol

Vapor pressure est.

• hPa @ 20°C
• hPa @ 25°C

Evaporation rate
Ultra slow

Boiling point est.
6161°C

Flash point

• 452.73 ˚C est.

• FA8

Chemical name: [[(2R,3S,4S)-5-[(4aS)-7-methyl-2,4-dioxo-8-(sulfanylmethyl)-4a,5-dihydrobenzo[g]pteridin-10-yl]-2,3,4-trihydroxypentoxy]-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate is a complex nucleotide-like phosphate ester primarily used as a biochemical reagent and synthetic building block in research settings. In pharmaceutical and biotech contexts, it is often evaluated as an intermediate or substrate analog in studies of folate/pteridine metabolism and nucleotide-processing enzymes, supporting enzyme assays and mechanistic investigations. It can serve as a reference or analytical standard in in vitro assay development and analytical methods (e.g., LC-MS) for nucleotide analogs. In academic research, it is commonly considered a probe for folate pathway chemistry and nucleoside phosphate chemistry. As a potential synthetic precursor, it may appear in routes toward nucleotide- or folate-related therapeutics, subject to formulation constraints and regulatory requirements. CAS number:

gpt-5-nano

Solvent	Solubility (g/L)
ethanol	2.34
methanol	8.27
isopropanol	0.58
water	0.58
ethyl acetate	0.32
n-propanol	1.13
acetone	2.6
n-butanol	0.58
acetonitrile	0.9
DMF	21.09
toluene	0.02
isobutanol	0.33
1,4-dioxane	1.21
methyl acetate	1.06
THF	3.79
2-butanone	1.56
n-pentanol	0.29
sec-butanol	0.38
n-hexane	0.0
ethylene glycol	5.31
NMP	23.96
cyclohexane	0.01
DMSO	30.41
n-butyl acetate	0.29
n-octanol	0.13
chloroform	0.71
n-propyl acetate	0.3
acetic acid	15.41
dichloromethane	0.77
cyclohexanone	1.55
propylene glycol	4.66
isopropyl acetate	0.12
DMAc	14.35
2-ethoxyethanol	4.23
isopentanol	0.21
n-heptane	0.0
ethyl formate	2.67
1,2-dichloroethane	0.39
n-hexanol	0.16
2-methoxyethanol	16.14
isobutyl acetate	0.08
tetrachloromethane	0.11
n-pentyl acetate	0.32
transcutol	2.38
n-heptanol	0.22
ethylbenzene	0.01
MIBK	0.15
2-propoxyethanol	2.51
tert-butanol	0.19
MTBE	0.04
2-butoxyethanol	2.21
propionic acid	2.6
o-xylene	0.01
formic acid	51.41
diethyl ether	0.11
m-xylene	0.01
p-xylene	0.02
chlorobenzene	0.05
dimethyl carbonate	1.01
n-octane	0.0
formamide	37.98
cyclopentanone	5.0
2-pentanone	0.59
anisole	0.06
cyclopentyl methyl ether	0.18
gamma-butyrolactone	7.46
1-methoxy-2-propanol	3.69
pyridine	1.18
3-pentanone	0.37
furfural	9.96
n-dodecane	0.0
diethylene glycol	5.53
diisopropyl ether	0.01
tert-amyl alcohol	0.16
acetylacetone	0.88
n-hexadecane	0.0
acetophenone	0.2
methyl propionate	0.68
isopentyl acetate	0.14
trichloroethylene	1.03
n-nonanol	0.13
cyclohexanol	0.18
benzyl alcohol	0.24
2-ethylhexanol	0.05
isooctanol	0.1
dipropyl ether	0.08
1,2-dichlorobenzene	0.04
ethyl lactate	0.78
propylene carbonate	2.18
n-methylformamide	16.74
2-pentanol	0.12
n-pentane	0.0
1-propoxy-2-propanol	0.98
1-methoxy-2-propyl acetate	0.42
2-(2-methoxypropoxy) propanol	0.93
mesitylene	0.0
ε-caprolactone	1.55
p-cymene	0.01
epichlorohydrin	3.85
1,1,1-trichloroethane	0.14
2-aminoethanol	5.21
morpholine-4-carbaldehyde	12.09
sulfolane	14.63
2,2,4-trimethylpentane	0.0
2-methyltetrahydrofuran	0.57
n-hexyl acetate	0.25
isooctane	0.0
2-(2-butoxyethoxy)ethanol	1.9
sec-butyl acetate	0.08
tert-butyl acetate	0.08
decalin	0.0
glycerin	16.53
diglyme	2.96
acrylic acid	5.67
isopropyl myristate	0.05
n-butyric acid	1.7
acetyl acetate	0.26
di(2-ethylhexyl) phthalate	0.17
ethyl propionate	0.2
nitromethane	24.25
1,2-diethoxyethane	0.25
benzonitrile	0.25
trioctyl phosphate	0.14
1-bromopropane	0.09
gamma-valerolactone	16.66
n-decanol	0.09
triethyl phosphate	0.12
4-methyl-2-pentanol	0.04
propionitrile	0.46
vinylene carbonate	2.42
1,1,2-trichlorotrifluoroethane	12.29
DMS	0.26
cumene	0.01
2-octanol	0.09
2-hexanone	0.38
octyl acetate	0.14
limonene	0.01
1,2-dimethoxyethane	3.32
ethyl orthosilicate	0.09
tributyl phosphate	0.14
diacetone alcohol	0.56
N,N-dimethylaniline	0.04
acrylonitrile	1.35
aniline	0.15
1,3-propanediol	6.0
bromobenzene	0.03
dibromomethane	0.28
1,1,2,2-tetrachloroethane	0.78
2-methyl-cyclohexyl acetate	0.12
tetrabutyl urea	0.33
diisobutyl methanol	0.02
2-phenylethanol	0.21
styrene	0.01
dioctyl adipate	0.15
dimethyl sulfate	2.61
ethyl butyrate	0.19
methyl lactate	2.75
butyl lactate	0.84
diethyl carbonate	0.16
propanediol butyl ether	2.28
triethyl orthoformate	0.16
p-tert-butyltoluene	0.01
methyl 4-tert-butylbenzoate	0.24
morpholine	2.23
tert-butylamine	0.04
n-dodecanol	0.05
dimethoxymethane	3.26
ethylene carbonate	1.38
cyrene	2.48
2-ethoxyethyl acetate	0.68
2-ethylhexyl acetate	0.1
1,2,4-trichlorobenzene	0.09
4-methylpyridine	0.44
dibutyl ether	0.05
2,6-dimethyl-4-heptanol	0.02
DEF	1.14
dimethyl isosorbide	1.38
tetrachloroethylene	0.53
eugenol	0.63
triacetin	0.37
span 80	0.85
1,4-butanediol	1.67
1,1-dichloroethane	0.18
2-methyl-1-pentanol	0.12
methyl formate	14.03
2-methyl-1-butanol	0.24
n-decane	0.0
butyronitrile	0.35
3,7-dimethyl-1-octanol	0.05
1-chlorooctane	0.02
1-chlorotetradecane	0.01
n-nonane	0.0
undecane	0.0
tert-butylcyclohexane	0.0
cyclooctane	0.0
cyclopentanol	0.64
tetrahydropyran	0.36
tert-amyl methyl ether	0.05
2,5,8-trioxanonane	1.84
1-hexene	0.01
2-isopropoxyethanol	0.81
2,2,2-trifluoroethanol	9.07
methyl butyrate	0.47

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