기본 정보
- CAS
52134-62-0- 표준 SMILES
Cc1cc2nc3c(=O)[nH]c(=O)nc-3n(C[C@@H](O)[C@@H](O)[C@@H](O)CO)c2cc1CO- InChIKey
GZKQMBNNNFCACH-MBNYWOFBSA-N- 분자식
- C17H20N4O7
- 평균 분자량
- 392.4 g/mol
- 단동위원소 질량
- 392.13319898
개요
urinary metabolite of riboflavin; structure given in first source
이름 및 식별자
- 우선 이름
- 8-Hydroxymethylriboflavin
- IUPAC
- 8-(hydroxymethyl)-7-methyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dione
- 현지명
- 8-하이드록시메틸리보플라빈
- 영어명
- 8-hydroxymethylriboflavin
- 분자식
- C17H20N4O7
- 분자량
- 392.36
이름 및 동의어
8-Hydroxymethylriboflavin8 alpha-hydroxyriboflavinRefChem:91458852134-62-08alpha-HydroxyriboflavinMB1HLU5HZF8-(hydroxymethyl)-7-methyl-10-[(2R,3R,4S)-2,3,4,5-tetrahydroxypentyl]benzo[g]pteridine-2,4-dioneUNII-MB1HLU5HZFRiboflavin, alpha8-hydroxy-ALPHA8-HYDROXYRIBOFLAVINSCHEMBL7127935DTXSID20966492
이름 더 보기
8-하이드록시메틸리보플라빈Vitamin B2 Impurity DRiboflavin, α8-hydroxy-Riboflavin, a8-hydroxy- (9CI)Riboflavin, α8-hydroxy- (9CI)Riboflavin(VB2) EP Impurity D8α-Hydroxyriboflavin/8-Hydroxymethyl RiboflavinRiboflavin Impurity 4 (Riboflavin EP Impurity D)Riboflavin Impurity DQ: What is Riboflavin Impurity D Q: What is the CAS Number of Riboflavin Impurity D8-(Hydroxymethyl)-7-methyl-10-(2,3,4,5-tetrahydroxypentyl)benzo[g]pteridine-2,4(3H,10H)-dione (Riboflavin Impurity)
GZKQMBNNNFCACH-MBNYWOFBSA-N8.ALPHA.-HYDROXYRIBOFLAVINC17H20N4O78-(HYDROXYMETHYL)-7-METHYL-10-((2S,3S,4R)-2,3,4,5-TETRAHYDROXYPENTYL)BENZO(G)PTERIDINE-2,4(3H,10H)-DIONERIBOFLAVIN, .ALPHA.8-HYDROXY-RIBOFLAVIN IMPURITY D [EP IMPURITY]1-Deoxy-1-[4-hydroxy-8-(hydroxymethyl)-7-methyl-2-oxobenzo[g]pteridin-10(2H)-yl]pentitol5-Deoxy-5-[4-hydroxy-8-(hydroxymethyl)-7-methyl-2-oxobenzo[g]pteridin-10(2H)-yl]-D-ribitol
물성
구조 계산 물성
- XLogP
- -2.7
- 극성 표면적
- 175 Ų
- 수소 결합 공여자 수
- 6
- 수소 결합 수용자 수
- 8
- 회전 가능 결합 수
- 6
- 무거운 원자 수
- 28
- 형식 전하
- 0
- 복잡도
- 697
물리화학적 성질
- 녹는점
- 240 °C · >240°C (dec.)
- 밀도
- 1.73 · 1.73±0.1 g/cm3(Predicted)
- 저장 조건
- Hygroscopic, Refrigerator, under inert atmosphere
- 용해도
- 수성 베이스(약간 용해됨, 초음파 처리), DMSO(약간 용해됨, 가열)
- 물리적 상태
- 고체
- 산도 계수 (pKa)
- 9.76 · 9.76±0.70(Predicted)
- 색상
- 주황색에서 매우 어두운 주황색까지
- 안정성
- 흡습성
- InChI
- InChI=1S/C17H20N4O7/c1-7-2-9-10(3-8(7)5-22)21(4-11(24)14(26)12(25)6-23)15-13(18-9)16(27)20-17(28)19-15/h2-3,11-12,14,22-26H,4-6H2,1H3,(H,20,27,28)
- InChIKey
- GZKQMBNNNFCACH-UHFFFAOYSA-N
- SMILES
- C(N1C2=NC(NC(C2=NC2=CC(=C(C=C12)CO)C)=O)=O)C(O)C(O)C(O)CO
화학 및 산업
응용 분야
용도8-Hydroxymethyl Riboflavin is an impurity of Riboflavin (R414995), a nutritional factor found in milk, eggs, malted barley, liver, kidney, heart, leafy vegetables. Richest natural source is yeast. Minute amounts present in all plant and animal cells. Vitamin (enzyme cofactor).
공급사27 곳
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