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氨甲蝶呤 | 60388-53-6

氨甲蝶呤结构式图片|60388-53-6结构式图片
氨甲蝶呤
(+/-)Amethopterin
60388-53-6
C20H22N8O5
454.43928
如需查看该化合物的详细结构式,mol文件,smile,InChi 请点击:氨甲蝶呤结构式
4112
氨甲蝶呤价格
简介
甲氨蝶呤,为抗叶酸类抗肿瘤药。该品为橙黄色结晶性粉末。主要通过对二氢叶酸还原酶的抑制而达到阻碍肿瘤细胞的合成,而抑制肿瘤细胞的生长与繁殖。
2017年10月27日,世界卫生组织国际癌症研究机构公布的致癌物清单初步整理参考,甲氨蝶呤在3类致癌物(对人体致癌性尚未归类的物质或混合物
)清单中。

名称和标识符
MDL MFCD00064369
InChIKey FBOZXECLQNJBKD-UHFFFAOYSA-N
Inchi InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)
SMILES CN(CC1=NC2=C(N)NC(=N)N=C2N=C1)C3=CC=C(C=C3)C(=O)NC(CCC(=O)O)C(=O)O
别名信息
- 中文别名 -
  • 氨甲蝶呤
  • N-[4-[[(2,4-二氨基-6-蝶啶基)甲基]甲氨基]苯甲酰]-DL-谷氨酸
  • (+)-氨甲蝶呤
  • (+/-)氨甲喋呤
  • 消旋甲氨蝶呤
- 英文别名 -
  • Amethopterin
  • N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-DL-glutamic acid
  • DL-Methotrexate Dipotassium Salt Dihydrate
  • DL-Methotrexate
  • (+/-)AMETHOPTERIN
  • (±)AMethopterin hydrate
  • (plus-Minus)-aMethopterin(-20`C)
  • 2S,5S-Methionine sulfoximine
  • 4-amino-10-methylpteroyl-glutamic acid
  • 4-amino-N10-methylpteroylglutamic acid
  • D-methionine-R-sulfoximine
  • D-Methotrexat
  • DL-MTX
  • UNII-99ITO15X8S
  • AKOS000281496
  • SPBio_002446
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(Methotrexate)
  • BDBM50600679
  • Methotrexate2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
  • SCHEMBL11986730
  • SR-05000001673
  • BPBio1_000579
  • SCHEMBL3712
  • NSC 117356
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(Amethopterin)
  • NSC-757113
  • ChEMBL_59579
  • HMS3403O03
  • BRD-A55424491-001-08-2
  • FT-0630651
  • Kyselina 4-amino-N10-methylpteroylglutamova
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(methotrexate(MTX))
  • HMS3713K07
  • Amethopterin (hydrate)
  • CL14377 (hydrate)
  • WR19039 (hydrate)
  • Methotrexate, (+/-)-
  • (+/-)Amethopterin
  • NCGC00095284-01
  • 4-Amino-N10-methylpteroylglutamic acid
  • DTXSID40859034
  • L-Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
  • NCGC00015079-07
  • SPECTRUM1500398
  • HMS2096K07
  • D(-)-AMETHOPTERIN
  • BSPBio_000525
  • 60388-53-6
  • N-(4-[[(2,4-Diamino-6-pteridinyl)methyl](methyl)amino]benzoyl)glutamic acid, (L)-
  • BSPBio_000210
  • Amethopterin (R,S)
  • AC-11680
  • CCG-212689
  • N-(4-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid
  • (+-)-Methotrexate
  • (+)-Amethopterin
  • Prestwick2_000373
  • N-(4-{[(2,4-Diaminopteridin-6-yl)methyl](methyl)amino}benzoyl)glutamic acid
  • Glutamic acid, N-[p-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-, L-(+)-
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(Methotrexate (MTX))
  • MLS002701970
  • METHOTREXATE(+/-)
  • (MTX)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
  • BPBio1_000232
  • SR-05000001673-2
  • Prestwick1_000373
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(Methotrexate, MXT)
  • FT-0601523
  • BCP02078
  • HMS3371G08
  • (methotrexate)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
  • Folex
  • 2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
  • Amethopterin
  • DL-Amethopterin
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(MTX)
  • 99ITO15X8S
  • EINECS 262-213-7
  • HMS1920L21
  • (Methotrexate, MTX)2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid
  • NSC757113
  • Prestwick3_000373
  • Prestwick0_000373
  • NS00001328
  • Q27165469
  • NCGC00015079-03
  • SBI-0053664.P003
  • GLUTAMIC ACID, N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)-
  • NSC117356
  • 4-methyl-(1S,5R,13R,14S,17R)-12-oxa-4-azapentacyclo[9.6.1.01,13.05,17.07,18]octadeca-7(18),8,10,15-tetraene-10,14-diol(methotrexate, MTX)
  • HMS3267F07
  • TCMDC-123832
  • 2-[[4-[(2,4-diaminopteridin-6-yl)methyl-methylamino]benzoyl]amino]pentanedioic acid
  • SR-05000001673-1
  • HMS2091D16
  • (+/-)-METHOTREXATE
  • Glutamic acid, N-(p-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-, DL-
  • SCHEMBL20369096
  • BRD-A55424491-001-07-4
  • NCGC00015079-04
  • 2-[[[4-[(2,4-diamino-6-pteridinyl)methyl-methylamino]phenyl]-oxomethyl]amino]pentanedioic acid
  • BSPBio_001993
  • NCGC00095284-02
  • Methotrexate
  • DL-Amethopterin
  • Methotrexate pound>>Amethopterin
  • AKOS024282621
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid (Methotrexate)
  • HMS3869E13
  • N-(4-(((2,4-DIAMINO-6-PTERIDINYL)METHYL)METHYLAMINO)BENZOYL)GLUTAMIC ACID
  • N-(p-(((2,4-Diamino-6-pteridinyl)methyl)methylamino)benzoyl)-DL-glutamic acid
  • BCP29918
  • Glutamic acid, N-[4-[[(2,4-diamino-6-pteridinyl)methyl]methylamino]benzoyl]-
  • N-(p-((2,4-Diamino-6-pteridyl)methyl)methylamino)benzoyl)glutamic acid, (L)-
  • 6-Mtx (DL)
  • FBOZXECLQNJBKD-UHFFFAOYSA-N
  • Prestwick_753
  • NCI60_041622
  • SMR001565548
  • DL-Glutamic acid, N-(4-(((2,4-diamino-6-pteridinyl)methyl)methylamino)benzoyl)-
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid (MTX)
  • DL-Amethopterin
  • TCMDC-125488
  • CHEBI:93775
  • NSC-117356
  • HMS1569K07
  • Pharmakon1600-01500398
  • AB02593
  • M1664
  • Folex (Salt/Mix)
  • 2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioicacid
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid(Methotrexate )
  • HMS3654M22
  • 2-(4-(((2,4-diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid
  • Prestwick3_000135
  • Methotrexate (hydrate)
  • BDBM50004545
  • EN300-296152
  • 2-{4-[(2,4-Diamino-pteridin-6-ylmethyl)-methyl-amino]-benzoylamino}-pentanedioic acid bis-adamantan-1-ylamide
  • CHEMBL426
物化性质
实验特性
LogP 1.82170
PSA 210.54000
熔点 195 °C (dec.)(lit.)
溶解度 H2O: Add a minimal amount of 0.1燦 NaOH to solubilize, then dilute in neutral buffer or saline. Diluted stock is stable for 1爓eek refrigerated and for 1爉onth frozen at?#8722;20?#x00b0;C.insoluble
颜色与性状 橙黄色结晶性粉末
溶解性 易溶于稀碱;酸或碱金属的碳酸盐溶液,微溶于稀盐酸,几乎不溶于水、乙醇、氯仿和乙醚
密度 1.5±0.1 g/cm3
计算特性
精确分子量 454.17100
氢键供体数量 6
氢键受体数量 13
可旋转化学键数量 10
同位素质量 454.171
重原子数量 33
复杂度 704
同位素原子数量 0
确定原子立构中心数量 0
不确定原子立构中心数量 1
确定化学键立构中心数量 0
不确定化学键立构中心数量 0
共价键单元数量 1
疏水参数计算参考值(XlogP)
互变异构体数量 24
表面电荷 0
拓扑分子极性表面积 211A^2
国际标准相关数据
EINECS 262-213-7
相关文献
专业数据库参考
PubChemId 4112
参考资料
Reaxys RN
化合物详情(旧版)

SMILES

OC(=O)CCC(C(O)=O)NC(=O)C1=CC=C(C=C1)N(C)CC2N=C3C(=NC=2)N=C(N)N=C3N

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