CAS 86-01-1 Guanosine Triphosphate (HCID 135398633)

기본 정보

CAS: 86-01-1
표준 SMILES: Nc1nc2c(ncn2[C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)[C@@H](O)[C@H]2O)c(=O)[nH]1
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
분자식: C10H16N5O14P3
평균 분자량: 523.18 g/mol
단동위원소 질량: 522.99066008

개요

GTP is a purine ribonucleoside 5'-triphosphate and a guanosine 5'-phosphate. It has a role as an uncoupling protein inhibitor, a mouse metabolite and an Escherichia coli metabolite. It is a conjugate acid of a GTP(3-).

이름 및 식별자

우선 이름: Guanosine Triphosphate
IUPAC: [[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate
영어명: guanosine 5'-(tetrahydrogen triphosphate)
분자식: C10H16N5O14P3
분자량: 523.18

이름 및 동의어

GUANOSINE TRIPHOSPHATEGuanosine-5'-triphosphate86-01-1guanosine 5'-triphosphateGuanosine 5'-(tetrahydrogen triphosphate)5'-GTPGuanosine 5'-triphosphoric acidDTXSID3023532801WV7J708XCHEBI:15996Triphosphate, Guanosine({[({[(2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy](hydroxy)phosphoryl}oxy)phosphonic acid

이름 더 보기

pppGGuo-5'-P3GTP .Free AcidD-Guanosine5'-triphosphateGuanosine triphosphate，GTP-(tetrahydrogen triphosphate)guanosine triphosphate (-Na2)

[[(2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] phosphono hydrogen phosphate(((((((2R,3S,4R,5R)-5-(2-amino-6-oxo-6,9-dihydro-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy)(hydroxy)phosphoryl)oxy)(hydroxy)phosphoryl)oxy)phosphonic acid(((2R,3S,4R,5R)-5-(2-amino-6-oxo-1H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate((2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphate[(2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl (hydroxy-phosphonooxyphosphoryl) hydrogen phosphateRefChem:144693DTXCID30157819(((2R,3S,4R,5R)-5-(2-amino-6-oxo-3H-purin-9-yl)-3,4-dihydroxyoxolan-2-yl)methoxy-hydroxyphosphoryl) phosphono hydrogen phosphate

물성

구조 계산 물성

XLogP: -5.7
극성 표면적: 295 Å²
수소 결합 공여자 수: 8
수소 결합 수용자 수: 16
회전 가능 결합 수: 8
무거운 원자 수: 32
형식 전하: 0
복잡도: 927

실험 및 물리화학적 성질

DrugsPharmaceuticals -> Listed in ZINC15

Physical DescriptionSolid

Collision Cross Section · 2건

196 Å² [M+H]+ [CCS Type: TW; Method: calibrated with polyalanine]

184.2 Å² [M+Na-2H]- [CCS Type: DT; Method: single field calibrated with ESI Low Concentration Tuning Mix (Agilent)]

물리화학적 성질

밀도: 2.75 · 2.75±0.1 g/cm3(Predicted)
용해도: Soluble (water)
물리적 상태: Liquid
산도 계수 (pKa): 3 · pK3:3.0(-2);pk5:7.10(-3);pK6:9.3(-4) (25°C,μ=0.1)
색상: Colorless to light yellow
수소이온지수(pH): 7 · 7.0 ± 0.1
주요 응용: 제약
InChIKey: XKMLYUALXHKNFT-UUOKFMHZSA-N
SMILES: C(OP(=O)(O)OP(O)(=O)OP(O)(O)=O)[C@H]1O[C@@H](N2C3=C(C(NC(=N3)N)=O)N=C2)[C@H](O)[C@@H]1O

안전 및 규제

안전 데이터

기존화학 물질: KE-18130

화학 및 산업

약리 정보

Tissue LocationsNeuron

Cellular LocationsCytoplasm

Metabolite Pathways2-ketoglutarate dehydrogenase complex deficiency

응용 분야

용도Guanosine 5''-Triphosphate is used in studying the mechanism of action of selected nucleotide analogs. It is used in the screening or evaluating nucleotide-based drugs targeting SARS-CoV-2 RdRp.