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Also known as: Clazosentan disodium, Clazosentan disodium salt, Clazosentan sodium [jan], Clazosentan disodium salt [mi], 0l77pk62l1, 503271-02-1

Molecular Formula

C₂₅H₂₁N₉Na₂O₆S

Molecular Weight

621.5 g/mol

InChI Key

PZNSONUYVNYXJZ-UHFFFAOYSA-N

FDA UNII

0L77PK62L1

1 2D Structure

Clazosentan Sodium

2 Identification

2.1 Computed Descriptors

2.1.1 IUPAC Name

disodium;[6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-[2-(1,2,3-triaza-4-azanidacyclopenta-2,5-dien-5-yl)pyridin-4-yl]pyrimidin-4-yl]-(5-methylpyridin-2-yl)sulfonylazanide

2.1.2 InChI

InChI=1S/C25H21N9O6S.2Na/c1-15-7-8-20(27-14-15)41(36,37)32-24-21(40-19-6-4-3-5-18(19)38-2)25(39-12-11-35)29-22(28-24)16-9-10-26-17(13-16)23-30-33-34-31-23;;/h3-10,13-14,35H,11-12H2,1-2H3;;/q-2;2*+1

2.1.3 InChI Key

PZNSONUYVNYXJZ-UHFFFAOYSA-N

2.1.4 Canonical SMILES

CC1=CN=C(C=C1)S(=O)(=O)[N-]C2=C(C(=NC(=N2)C3=CC(=NC=C3)C4=NN=N[N-]4)OCCO)OC5=CC=CC=C5OC.[Na+].[Na+]

2.2 Other Identifiers

2.2.1 UNII

0L77PK62L1

2.3 Synonyms

2.3.1 Depositor-Supplied Synonyms

1. Clazosentan Disodium

2. Clazosentan Disodium Salt

3. Clazosentan Sodium [jan]

4. Clazosentan Disodium Salt [mi]

5. 0l77pk62l1

6. 503271-02-1

7. 2-pyridinesulfonamide, N-(6-(2-hydroxyethoxy)-5-(2-methoxyphenoxy)-2-(2-(1h-tetrazol-5-yl)-4-pyridinyl)-4-pyrimidinyl)-5-methyl-, Disodium Salt

8. Unii-0l77pk62l1

9. Dtxsid10198341

10. Q27236935

2.4 Create Date

2011-05-05

3 Chemical and Physical Properties

Molecular Formula	C₂₅H₂₁N₉Na₂O₆S
Molecular Weight	621.5 g/mol
Hydrogen Bond Donor Count	1
Hydrogen Bond Acceptor Count	15
Rotatable Bond Count	11
Exact Mass	621.11308916 g/mol
Monoisotopic Mass	621.11308916 g/mol
Topological Polar Surface Area	183 Å²
Heavy Atom Count	43
Formal Charge	0
Complexity	911
Isotope Atom Count	0
Defined Atom Stereocenter Count	0
Undefined Atom Stereocenter Count	0
Defined Bond Stereocenter Count	0
Undefined Bond Stereocenter Count	0
Covalently Bonded Unit Count	3