(6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one; methane

• ChemBase编号: 178287
• 分子式: C10H19N5O3
• 平均质量: 257.28956
• 单一同位素质量: 257.14878949
• SMILES: [nH]1c(nc2c(c1=O)N[C@@H](CN2)[C@H]([C@H](C)O)O)N.C
• Canonical SMILES: C[C@@H]([C@@H]([C@@H]1CNc2c(N1)c(=O)[nH]c(n2)N)O)O.C
• InChI: InChI=1S/C9H15N5O3.CH4/c1-3(15)6(16)4-2-11-7-5(12-4)8(17)14-9(10)13-7;/h3-4,6,12,15-16H,2H2,1H3,(H4,10,11,13,14,17);1H4/t3-,4-,6-;/m0./s1
• InChIKey: QNMKNWIOIRWIJR-NXYGYYFTSA-N

名称和登记号

名称

• IUPAC标准名: (6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-3,4,5,6,7,8-hexahydropteridin-4-one; methane
• IUPAC传统名: (6S)-2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-3H-pteridin-4-one; methane
• 别名: (6S)-2-Amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-4(1H)-pteridinone Disulfate; [6S-[6R*(1S*,2R*)]]-5,6,7,8-Tetrahydro-biopterin Disulfate; (6S)-Tetrahydro-L-biopterin Disulfate

登记号

• CAS号: 103130-45-6
• PubChem SID: 164234197
• PubChem CID: 71752417

理论计算性质

• Acid pKa: 11.118297
• 质子受体: 7
• 质子供体: 6
• LogD (pH = 5.5): -2.373985
• LogD (pH = 7.4): -2.3219085
• Log P: -2.3211265
• 摩尔折射率: 68.6334 cm^3
• 极化性: 22.361328 Å^3
• 极化表面积: 132.0 Å^2
• 可自由旋转的化学键: 2
• 里宾斯基五规则: false

分子性质

安全信息

• 保存条件: Refrigerator

详细说明

Toronto Research Chemicals - T293180

A natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthase.An essential cofactor for the production of neurotransmitters such as catecholamines, serotonin, and nitric oxide. Increasing BH4 lev

参考文献

• Kwon, N.S., et al.: J. Biol. Chem., 264, 20498 (1989)
• Werner, E.R., et al.: Proc. Soc. Exp. Biol. Med., 203, 1 (1989)