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| CAS No.: | 69056-38-8 |
|---|---|
| Name: | 4(3H)-Pteridinone,2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-, hydrochloride(1:2), (6R)- |
| Molecular Structure: | |
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| Formula: | C9H17Cl2N5O3 |
| Molecular Weight: | 314.172 |
| Synonyms: | 4(1H)-Pteridinone,2-amino-6-(1,2-dihydroxypropyl)-5,6,7,8-tetrahydro-, dihydrochloride,[6R-[6R*(1R*,2S*)]]-;4(1H)-Pteridinone,2-amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-, dihydrochloride,(6R)- (9CI);Sapropterindihydrochloride; |
| EINECS: | 663-669-3 |
| Density: | N/A |
| Melting Point: | 245-246° (dec) |
| Boiling Point: | 506.6 °C at 760 mmHg |
| Flash Point: | 260.2 °C |
| Solubility: | N/A |
| Appearance: | white crystalline solid |
| Hazard Symbols: |
 Xn
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| Risk Codes: | 22 |
| Safety: | |
| Transport Information: | N/A |
| PSA: | 136.29000 |
| LogP: | 0.76100 |
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The (6R)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride, with the CAS registry number 69056-38-8, is also known as Sapropterin dihydrochloride. It belongs to the product categories of Chemical Amines; Amines; Chiral Reagents; Heterocycles; Nitric Oxide Reagents; Nitric Oxide. This chemical's molecular formula is C9H17Cl2N5O3 and molecular weight is 314.17. What's more, both its IUPAC name and systematic name are the same which is called (6R)-2-Amino-6-[(1R,2S)-1,2-dihydroxypropyl]-5,6,7,8-tetrahydro-1H-pteridin-4-one dihydrochloride. It should be stored in a sealed container at -20 °C. This chemical is used as a natural cofactor for phenylalanine hydroxylase, tyrosine hydroxylase, tryptophan hydroxylase, and nitric oxide synthase. And it is an essential cofactor for the production of neurotransmitters such as catecholamines, serotonin, and nitric oxide. When you are dealing with this chemical, you should be very careful. This chemical may cause damage to health and it is harmful if swallowed.
Physical properties about (6R)-5,6,7,8-Tetrahydro-L-biopterin dihydrochloride are: (1)ACD/LogP: -4.216; (2)# of Rule of 5 Violations: 1; (3)ACD/LogD (pH 5.5): -6.11; (4)ACD/LogD (pH 7.4): -4.94; (5)ACD/BCF (pH 5.5): 1.00; (6)ACD/BCF (pH 7.4): 1.00; (7)ACD/KOC (pH 5.5): 1.00; (8)ACD/KOC (pH 7.4): 1.00; (9)#H bond acceptors: 8; (10)#H bond donors: 7; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 60.85 Å2; (13)Flash Point: 260.2 °C; (14)Enthalpy of Vaporization: 89.4 kJ/mol; (15)Boiling Point: 506.6 °C at 760 mmHg; (16)Vapour Pressure: 2.2E-12 mmHg at 25 °C.
You can still convert the following datas into molecular structure:
(1) SMILES: Cl.Cl.O=C2\N=C(/NC=1NC[C@@H](NC=12)[C@@H](O)[C@@H](O)C)N
(2) InChI: InChI=1S/C9H15N5O3.2ClH/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);2*1H/t3-,4+,6-;;/m0../s1
(3) InChIKey: RKSUYBCOVNCALL-NTVURLEBSA-N
The toxicity data is as follows:
| Organism | Test Type | Route | Reported Dose (Normalized Dose) | Effect | Source |
|---|---|---|---|---|---|
| mouse | LD50 | intravenous | 150mg/kg (150mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. | |
| mouse | LD50 | oral | 1gm/kg (1000mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. | |
| mouse | LD50 | subcutaneous | 239mg/kg (239mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. | |
| rat | LD50 | intravenous | 150mg/kg (150mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. | |
| rat | LD50 | oral | 1gm/kg (1000mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. | |
| rat | LD50 | subcutaneous | 1084mg/kg (1084mg/kg) | Yakkyoku. Pharmacy. Vol. 43, Pg. 1191, 1992. |
