{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
기본 정보
- CAS
26184-65-6- 표준 SMILES
O=c1ccn([C@@H]2O[C@H](COP(=O)(O)OP(=O)(O)OC[C@H]3O[C@@H](n4ccc(=O)[nH]c4=O)[C@H](O)[C@@H]3O)[C@@H](O)[C@H]2O)c(=O)[nH]1- InChIKey
NYKBJLRPFUFPAX-NCOIDOBVSA-N- 분자식
- C18H24N4O17P2
- 평균 분자량
- 630.3 g/mol
- 단동위원소 질량
- 630.06116931
이름 및 식별자
- 우선 이름
- {[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acid
- IUPAC
- [[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphate
- 영어명
- Diquafosol Impurity 1
- 분자식
- C18H24N4O17P2
- 분자량
- 630.35
이름 및 동의어
26184-65-6CHEMBL378445Uridine 5'-(trihydrogen pyrophosphate), 5'?5'-ester with Uridine{[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}[({[(2R,3S,4R,5R)-5-(2,4-dioxo-1,2,3,4-tetrahydropyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy}(hydroxy)phosphoryl)oxy]phosphinic acidorb2646198DTXSID401179921BDBM50194157T88650Uridine 5a(2)-(trihydrogen diphosphate), Pa(2)a5a(2)-ester with uridine[[(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] [(2R,3S,4R,5R)-5-(2,4-dioxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl hydrogen phosphateBis{[(2R,3S,4R,5R)-5-(2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)-3,4-dihydroxyoxolan-2-yl]methyl} dihydrogen diphosphateDiquafosol Impurity 3
이름 더 보기
Diquafosol Impurity 2α-UTPUp2U / UppUDiquafosol Impurity 1Diuridine diphosphateDiquafosol Impurity 4(UP2U)Diquafosol Sodium Impurity 1Uridine 5'-(trihydrogen diphosphate), P'→5'-ester with uridineUridine 5'-(trihydrogen pyrophosphate), 5'→5'-ester with Uridine
데이터베이스 식별자
- CAS
26184-65-6- PubChem CID
- 10866097
- DTXSID
DTXSID401179921- ChEMBL
CHEMBL378445- Nikkaji
- J1.474.024D
물성
구조 계산 물성
- XLogP
- -6.9
- 극성 표면적
- 300 Ų
- 수소 결합 공여자 수
- 8
- 수소 결합 수용자 수
- 17
- 회전 가능 결합 수
- 10
- 무거운 원자 수
- 41
- 형식 전하
- 0
- 복잡도
- 1,150
물리화학적 성질
- 밀도
- 1.907 · 1.907±0.06 g/cm3(Predicted)
- 산도 계수 (pKa)
- 0.83 · 0.83±0.50(Predicted)
- InChIKey
- NYKBJLRPFUFPAX-BTTIJRIRNA-N
- SMILES
- O[C@@H]1[C@@H]([C@@H](COP(O)(=O)OP(O)(=O)OC[C@@H]2[C@H]([C@@H](O)[C@H](N3C=CC(=O)NC3=O)O2)O)O[C@H]1N1C=CC(=O)NC1=O)O |&1:1,2,3,15,16,17,19,31,r|
화학 및 산업
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