Adenosine Monophosphate

識別子と物理属性

CAS No.	136920-07-5
分子式	C10H14N5O7P
平均分子量	347.22 g/mol
単同位体質量	347.06308442 g/mol
SMILES	Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)O)[C@@H](O)[C@H]1O
InChIKey	UDMBCSSLTHHNCD-KQYNXXCUSA-N
PubChem CID	6083
ChEMBL	CHEMBL752
ChEBI	CHEBI:16027
EC No.	200-500-0
DTXSID	DTXSID5022560

化学・物理的性質

XLogP	-3.5
極性表面積	186
水素結合供与体数	5
水素結合受容体数	11
回転可能結合数	4
重原子数	23
形式電荷	0
複雑度	481
医薬品	Pharmaceuticals -> Listed in ZINC15
化粧品	Cosmetic ingredients (Adenosine Phosphate) -> CIR (Cosmetic Ingredient Review)Skin conditioning
SpringerMaterials Properties	Angular frequency
LogP（分配係数）	-3.1
Color/Form	CRYSTALS FROM WATER + ACETONEPOWDER, NEEDLES FROM WATER & DIL ALC
溶解度	ALMOST INSOL IN COLD H2O /YEAST ADENYLIC ACID MONO-HCL/READILY SOL IN BOILING WATERSOL IN 10% HCLINSOL IN ALCOHOL10 mg/mL at 20 °C
融点	196-200 °C195 °C
Optical Rotation	SPECIFIC OPTICAL ROTATION: -26 DEG @ 20 °C/D (C= 2, 10% HCL)& -47.5 DEG @ 20 °C/D (C= 2, 2% NAOH)MAX ABSORPTION (WATER, PH= 1.1): 255 NM (LOG E= 4.16)SPECIFIC OPTICAL ROTATION: -41.78 DEG @ 50 °C/D (WATER)
Physical Description	Solid
Stability/Shelf Life	FREE ACID & ITS SALTS ARE STABLE FOR LONG PERIODS IN DRY STATENEUTRAL SOLN ARE ALSO STABLE
Dissociation Constants	PK1= 3.8PK2= 6.2
Collision Cross Section	167.6 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine and drug standards]167 Å² [M+H]+ [CCS Type: TWMethod: calibrated with polyalanine]171.4 Å² [M+H]+ [CCS Type: DTMethod: single field calibrated with Agilent tune mix (Agilent)]180.73 Å² [M+Na]+ [CCS Type: DTMethod: stepped-field]Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]174.1 Å² [M-H]-

安全性と法規制

GHS 分類	This chemical does not meet GHS hazard criteria for 97.7% (127 of 130) of all reports.Not ClassifiedAggregated GHS information provided per 130 reports by companies from 3 notifications to the ECHA C&L Inventory.
規制情報	Chemical: 5'-Adenylic acidStatus: Active Update: 10-03-2022 https://echa.europa.eu/registration-dossier/-/registered-dossier/22636Acetamide, 2,2',2'',2'''-(1,2-ethanediyldinitrilo)tetrakis-, N,N,N',N',N'',N'',N''',N'''-octa-C12-18-alkyl derivs.: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.adenosine 5 monophosphate: Does not have an individual approval but may be used as a component in a product covered by a group standard. It is not approved for use as a chemical in its own right.
その他の安全情報	IMAP assessments - 5'-Adenylic acid: Environment tier I assessment
Hazard Classes and Categories	Not Classified
毒性の概要	Safe in the present practices of use and concentration. Ingredient, concentration, and use information are available in documents discoverable at https://cir-reports.cir-safety.org
Natural Pollution Sources	NUCLEOTIDEWIDELY DISTRIBUTED IN NATURE.
Human Toxicity Excerpts	LOCAL ERYTHEMIA, SLIGHT FLUSHING, DIZZINESS, DIURESIS, & PALPITATION... ESPECIALLY WITH LARGE DOSES OF AQ SOLN. IN TREATMENT OF BURSITIS OR CHRONIC CALCIFIC TENDINITIS /DRUG OFTEN PRODUCES/ EXACERBATION OF SYMPTOMS AFTER 5TH TO 10TH DAY /ADVERSE EFFECT, IM (AS SODIUM SALT)/DIARRHEA, DIZZINESS, & HEADACHE /SUBLINGUAL ADMIN/. ANAPHYLACTIC SHOCK... FOLLOWING USE OF GELATIN SOLN /IM ADMIN AS SODIUM SALT/. DYSPNEA & TIGHTNESS OF CHEST /ADVERSE EFFECT/
Non-Human Toxicity Excerpts	BIOSYNTHESIS OF FATTY ACIDS FROM [1-(14)C]-ACETATE BY CHICKEN LIVER SLICES IN VITRO WAS INHIBITED BY ADENOSINE-5'-MONOPHOSPHATE.