기본 정보
- CAS
482-67-7- 표준 SMILES
Nc1ncnc2c1ncn2[C@@H]1O[C@H](COP(=O)(O)OS(=O)(=O)O)[C@@H](OP(=O)(O)O)[C@H]1O- InChIKey
GACDQMDRPRGCTN-KQYNXXCUSA-N- 분자식
- C10H15N5O13P2S
- 평균 분자량
- 507.27 g/mol
- 단동위원소 질량
- 506.98623072
개요
3'-phospho-5'-adenylyl sulfate is an adenosine bisphosphate having monophosphate groups at the 3'- and 5'-positions and a sulfo group attached to the phosphate at position 5'. It has a role as a mouse metabolite and an Escherichia coli metabolite. It is an adenosine bisphosphate, an acyl sulfate and a purine ribonucleoside bisphosphate. It is functionally related to a 5'-adenylyl sulfate and an adenosine 3',5'-bismonophosphate. It is a conjugate acid of a 3'-phosphonato-5'-adenylyl sulfate(4-).
이름 및 식별자
- 우선 이름
- 3'-Phosphoadenosine 5'-phosphosulfate
- IUPAC
- [(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphate
- 영어명
- 6-amino-9-[3-hydroxy-5-[(hydroxy-sulfooxy-phosphoryl)oxymethyl]-4-phosphonooxy-oxolan-2-yl]-purine
- 분자식
- C10H15N5O13P2S
- 분자량
- 507.26
이름 및 동의어
PAPSphosphoadenosine phosphosulfate482-67-73'-Phosphoadenylyl sulfate3'-Phospho-5'-adenylyl sulfate3'-Phosphoadenosine 5'-phosphosulfate5TH3ERG159DTXSID40894869Adenosine 3' phosphate 5' Phosphosulfate[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl sulfo hydrogen phosphateCHEBI:17980[({[(2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]sulfonic acid
이름 더 보기
Phosphoadenosine-5'-phosphosulfateA3P5PSAdenosine Impurity 120Adenosine 3'-phosphate 5'-phosphosulfate3'-Phosphoadenosine 5'-phosphosulfate (PAPS))3'-O-Phosphono-5'-adenylic 5'-sulfuric anhydride
Phosphosulfate, Phosphoadenosine(((((2R,3S,4R,5R)-5-(6-amino-9H-purin-9-yl)-4-hydroxy-3-(phosphonooxy)oxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)sulfonic acid((2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl)methyl sulfo hydrogen phosphateAdenosine-3'-phosphate-5'-PhosphosulfateRefChem:389204DTXCID4013244313'-phosphoadenosine-5'-phosphosulfatePAPS (nucleotide)
물성
구조 계산 물성
- XLogP
- -5
- 극성 표면적
- 284 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 8
- 무거운 원자 수
- 31
- 형식 전하
- 0
- 복잡도
- 852
실험 및 물리화학적 성질
DrugsPharmaceuticals -> Listed in ZINC15
Physical DescriptionSolid
Collision Cross Section192.76 Ų [M-H]- [CCS Type: DT; Method: single field calibrated with Agilent tune mix (Agilent)]
물리화학적 성질
- 밀도
- 2.56 · 2.56±0.1 g/cm3(Predicted)
- 산도 계수 (pKa)
- 1.59 · 1.59±0.50(Predicted)
안전 및 규제
안전 정보는 참고용이며, 공급업체의 물질안전보건자료(SDS), 관련 법규 및 전문가 평가를 대체하지 않습니다.
GHS 분류
GHS Classification
Warning
H315 (100%): Causes skin irritation [Warning Skin corrosion/irritation]
P264, P264+P265, P280, P302+P352, P305+P351+P338, P321, P332+P317, P337+P317, and P362+P364 (click each P-code to see the statement)
Aggregated GHS information provided per 38 reports by companies from 1 notifications to the ECHA C&L Inventory. Each notification may be associated with multiple companies.
유해성 정보
Hazard Classes and CategoriesSkin Irrit. 2 (100%)
안전 데이터
- 신호 어
- Warning
- 유해·위험 문구
- 암호 유해·위험 문구 위험 등급 범주 신호 어 그림 문자 P- 코드 H315
화학 및 산업
약리 정보
Tissue LocationsKidney
Cellular LocationsGolgi apparatus
Metabolite Pathways17-Beta Hydroxysteroid Dehydrogenase III Deficiency
상·하류 제품 정보
상류 원료
하류 제품
공급사16 곳
上海遐瑞医药科技有限公司+86-021-61551413 · [email protected]
陕西缔都化学有限公司029-029-81123119 17391733320 · [email protected]
관련 반응
0건
현재 필터 조건에 해당하는 반응 기록이 없습니다.
화합물 노트
불러오는 중…